| No. | Compound | HOMO (eV) | LUMO (eV) | EHOMO − ELOMO (eV) | Binding energy (Kcal/mol) | Total energy (Kcal/mol) | Kinetic energy (Kcal/mol) |
| 1 | L; CAH (C3H5N3O) | −5.575 | −0.449 | −5.126 | −1233.73 | −2.24 × 105 | −2106.03 |
| 2 | L1; (C3H7N3O2) | −5.538 | −0.321 | −5.217 | −1500.15 | −2.72 × 105 | −2267.83 |
| 3 | L2; (C4H9N3O2) | −4.802 | 0.405 | −4.397 | −1748.98 | 2.96 × 105 | −1910.25 |
| 4 | L3; (C5H11N3O2) | −5.36 | −0.242 | −5.118 | −2063.23 | −3.21 × 105 | −3174.85 |
| 5 | L4; (C6H14N3O2) | −5.597 | −0.243 | −5.354 | −2358.60 | −3.46 × 105 | −3538.18 |
| 6 | L5; (C7H16N3O2) | −5.630 | −0.293 | −5.337 | −2655.31 | −3.70 × 105 | −3879.51 |
| 7 | L6; (C8H18N3O2) | −5.832 | −0.529 | −5.303 | −2949.04 | −3.95 × 105 | −4468.66 |