| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)cc([nH]c2=O)C(=O)N3CCC[C@@H]3c4ccc[nH]4 |
| Molar mass | 307.13208 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.07929 |
| Number of basis functions | 379 |
| Zero Point Vibrational Energy | 0.34908 |
| InChI | InChI=1/C18H17N3O2/c22-17-13-6-2-1-5-12(13)11-15(20-17)18(23)21-10-4-8-16(21)14-7-3-9-19-14/h1-3,5-7,9,11,16,19H,4,8,10H2,(H,20,22)/t16-/m1/s1/f/h20H |
| Number of occupied orbitals | 81 |
| Energy at 0K | -1004.283207 |
| Input SMILES | O=C(N1CCC[C@@H]1c1ccc[nH]1)c1cc2ccccc2c(=O)[nH]1 |
| Number of orbitals | 379 |
| Number of virtual orbitals | 298 |
| Standard InChI | InChI=1S/C18H17N3O2/c22-17-13-6-2-1-5-12(13)11-15(20-17)18(23)21-10-4-8-16(21)14-7-3-9-19-14/h1-3,5-7,9,11,16,19H,4,8,10H2,(H,20,22)/t16-/m1/s1 |
| Total Energy | -1004.265706 |
| Entropy | 2.224987D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1004.264762 |
| Standard InChI Key | InChIKey=OOFDCIOXRSWKPN-MRXNPFEDSA-N |
| Final Isomeric SMILES | O=C1NC(=C[C]2[CH][CH][CH][CH][C]12)C(=O)N3CCC[C@@H]3c4[nH]ccc4 |
| SMILES | O=C(N1CCC[C@@H]1C1=[CH][CH]=CN1)C1=C[C]2[C]([CH][CH][CH][CH]2)C(=O)N1 |
| Gibbs energy | -1004.3311 |
| Thermal correction to Energy | 0.366582 |
| Thermal correction to Enthalpy | 0.367526 |
| Thermal correction to Gibbs energy | 0.301188 |
