In this study, the optical properties of 3D carbon ball were theoretically investigated by using Density?Functional Theory (DFT) and wave function analysis. The electron?leaping mechanism in the Ultraviolet?visible (UV?vis) absorption spectrum was investigated. The electronic excitation properties of 3D carbon ball were investigated by Transition Density Matrix (TDM) and Charge Density Difference (CDD). Raman spectra were calculated and the vibrational modes of the 3D carbon ball were further explained. Meanwhile, the interaction between 3D carbon ball and the external environment was investigated using Electrostatic Potential (ESP), and the degree of electron delocalization of 3D carbon ball was investigated based on the magnetic induction current under the applied magnetic field.It is shown that the absorption spectra of three?dimensional carbon spheres are mainly in the ultraviolet region and that they have a strong electron delocalization capability. This study can provide a theoretical basis for the application of other 3D π?conjugated molecular structures in linear and nonlinear optics.