| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1N[C@@H]2CCC[C@@H]2O |
| Molar mass | 191.13101 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.85346 |
| Number of basis functions | 244 |
| Zero Point Vibrational Energy | 0.291863 |
| InChI | InChI=1/C12H17NO/c1-9-5-2-3-6-10(9)13-11-7-4-8-12(11)14/h2-3,5-6,11-14H,4,7-8H2,1H3/t11-,12+/m1/s1 |
| Number of occupied orbitals | 52 |
| Energy at 0K | -593.327525 |
| Input SMILES | O[C@H]1CCC[C@H]1Nc1ccccc1C |
| Number of orbitals | 244 |
| Number of virtual orbitals | 192 |
| Standard InChI | InChI=1S/C12H17NO/c1-9-5-2-3-6-10(9)13-11-7-4-8-12(11)14/h2-3,5-6,11-14H,4,7-8H2,1H3/t11-,12+/m1/s1 |
| Total Energy | -593.315102 |
| Entropy | 1.767533D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -593.314157 |
| Standard InChI Key | InChIKey=YPPKVEUMNCXZCR-NEPJUHHUSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1N[C@@H]2CCC[C@@H]2O |
| SMILES | O[C@H]1CCC[C@H]1N[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -593.366856 |
| Thermal correction to Energy | 0.304286 |
| Thermal correction to Enthalpy | 0.305231 |
| Thermal correction to Gibbs energy | 0.252532 |
