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Lumiflavin with the electron donating properties in their neutral charge states are investigated using density functional theory.The effect of neutral molecule of the electron on the bond lengths,bond angles,dihedral angles,atomic charges,frontier orbitals and main electronic energies have been calculated ionization potential,electron affinity,Band gap as well as thermodynamical properties is considered.The HOMO= -8.562 and LUMO = 0.665and band gap = 9.227 in eV at B3LYP/6-311++g** theory level of Lumiflavin.The calculated isotropic polarizability,and polarizability anisotropic invariant are α = 3.317,Δα = 3.255 and β‖ = -0.748 (in a.u) for the neutral Lumiflavin molecule.