| Geometric parameters | Penicillin acid | DGD | Cyanine dye | |
| Enthalpy of formation (ΔN0obr) | −84.2679 kcal/mol (−352.8 KJ/mol) | −7.8852276 kcal/mol (−3.01 KJ/mol) | −129.631 kcal/mol (−542 KJ/mol) | |
| Dipole moment (μ) | 3.571 D | 0.953 D | 5.145 D | |
| Energy of frontier orbitals | Energy of LUMO (lowest unoccupied molecular orbital) | 1.699999 | −1.070426 | -- |
| Energy of the HOMO (highest occupied molecular orbital) | −9.739995 | −9.370866 | -- | |