| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cccc1[N+](=O)[O-])CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O |
| Molar mass | 300.11101 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.51794 |
| Number of basis functions | 362 |
| Zero Point Vibrational Energy | 0.326643 |
| InChI | InChI=1/C16H16N2O4/c1-10-11(5-4-8-14(10)18(21)22)9-17-15(19)12-6-2-3-7-13(12)16(17)20/h2-5,8,12-13H,6-7,9H2,1H3/t12-,13-/m1/s1 |
| Number of occupied orbitals | 79 |
| Energy at 0K | -1023.140603 |
| Input SMILES | O=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1cccc(c1C)[N+](=O)[O-] |
| Number of orbitals | 362 |
| Number of virtual orbitals | 283 |
| Standard InChI | InChI=1S/C16H16N2O4/c1-10-11(5-4-8-14(10)18(21)22)9-17-15(19)12-6-2-3-7-13(12)16(17)20/h2-5,8,12-13H,6-7,9H2,1H3/t12-,13-/m1/s1 |
| Total Energy | -1023.12301 |
| Entropy | 2.230890D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1023.122066 |
| Standard InChI Key | InChIKey=VBAYVBPEZNNLOY-CHWSQXEVSA-N |
| Final Isomeric SMILES | C[C]1[C]([CH][CH][CH][C]1N([O])[O])CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O |
| SMILES | O=C1[C@@H]2CC=CC[C@H]2C(=O)N1C[C]1[CH][CH][CH][C]([C]1C)[N]([O])[O] |
| Gibbs energy | -1023.18858 |
| Thermal correction to Energy | 0.344236 |
| Thermal correction to Enthalpy | 0.34518 |
| Thermal correction to Gibbs energy | 0.278667 |
