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| Molecular Energy | Title Compound |
|---|---|
| Total Energy TE (eV) | −20214.1624 |
| E HOMO (eV) | −5.8170 |
| E LUMO (eV) | −0.8904 |
| Gap, ΔE (eV) | 4.9266 |
| Dipole moment, μ (Debye) | 4.4403 |
| Ionization potential, I (eV) | 5.8170 |
| Electron affinity, A | 0.8904 |
| Electronegativity, χ | 3.3537 |
| Hardness, η | 2.4633 |
| Electrophilicity, index ω | 2.2830 |
| Softness, σ | 0.4060 |
| Fraction of electron transferred, ΔN | 0.7401 |
