Table 3. Calculated energies.

Total energy, TE (eV)	–19449.75
E HOMO (eV)	–6.66
E LUMO (eV)	–1.41
Gap, ΔE (eV)	5.25
Dipole moment, μ (Debye)	4.49
Ionization potential, I (eV)	6.66
Electron affinity, A	1.42
Electronegativity, χ	4.04
Hardness, η	2.62
Electrophilicity index, ω	3.11
Softness, σ	0.38
Fraction of electron transferred, ΔN	0.56