| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H]2C3=C(CN(C3=O)C)NC(=O)N2 |
| Molar mass | 257.11643 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.91142 |
| Number of basis functions | 315 |
| Zero Point Vibrational Energy | 0.296711 |
| InChI | InChI=1/C14H15N3O2/c1-8-3-5-9(6-4-8)12-11-10(15-14(19)16-12)7-17(2)13(11)18/h3-6,12H,7H2,1-2H3,(H2,15,16,19)/t12-/m0/s1/f/h15-16H |
| Number of occupied orbitals | 68 |
| Energy at 0K | -851.718082 |
| Input SMILES | O=C1NC2=C([C@@H](N1)c1ccc(cc1)C)C(=O)N(C2)C |
| Number of orbitals | 315 |
| Number of virtual orbitals | 247 |
| Standard InChI | InChI=1S/C14H15N3O2/c1-8-3-5-9(6-4-8)12-11-10(15-14(19)16-12)7-17(2)13(11)18/h3-6,12H,7H2,1-2H3,(H2,15,16,19)/t12-/m0/s1 |
| Total Energy | -851.701728 |
| Entropy | 2.156633D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -851.700784 |
| Standard InChI Key | InChIKey=OULBPANAKVXCBX-LBPRGKRZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@@H]2NC(=O)NC3=C2C(=O)N(C)C3 |
| SMILES | O=C1NC2=C([C@@H](N1)[C]1[CH][CH][C]([CH][CH]1)C)C(=O)N(C2)C |
| Gibbs energy | -851.765084 |
| Thermal correction to Energy | 0.313065 |
| Thermal correction to Enthalpy | 0.314009 |
| Thermal correction to Gibbs energy | 0.249709 |
