| Property | Symbol and formula | B3LYP/6-311++G(d,p) | MN15/def2TZVPP | wB97XD/def2TZVPP |
| Electronic energy (a.u) | - | −1144.568 | −1143.707 | −1144.403 |
| HOMO energy (eV) | EH | −6.074 | −6.734 | −7.894 |
| LUMO energy (eV) | EL | −1.059 | −0.269 | 0.990 |
| ΔEHOMO–LUMO gap (eV) | ΔEG = EL − EH | 5.015 | 6.465 | 8.884 |
| HOMO+1 energy (eV) | EH+1 | −6.664 | −7.598 | −8.595 |
| LUMO-1 energy (eV) | EL−1 | −1.006 | −0.194 | 1.029 |
| ΔEHOMO−1–LUMO+1 gap (eV) | ΔEG1 = EL−1 − EH+1 | 5.658 | 7.405 | 9.624 |
| Ionization potential (eV) | I = −EH | 6.074 | 6.734 | 7.894 |
| Electron affinity (eV) | EA = −EL | 1.059 | 0.269 | −0.990 |
| Global hardness (eV) | ɳ = (EL − EH)/2 | 2.508 | 3.232 | 4.442 |
| Chemical reactivity or Global Softness (eV−1) | S = 1/ɳ | 0.399 | 0.309 | 0.225 |
| Chemical potential (eV) | µ = (EL + EH)/2 | −3.566 | −3.501 | −3.452 |
| Electrophilicity index (eV) | ω = µ2/2ɳ | 2.536 | 1.896 | 1.341 |
| Electronegativity (eV) | χ = −µ | 3.566 | 3.501 | 3.452 |
| Dipole moment (Debye) | D | 1.618 | 1.617 | 1.616 |