| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)[C@H](C)[NH2+][C@H]2CCC[C@@H]([C@@H]2C)C |
| Molar mass | 260.23783 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.19115 |
| Number of basis functions | 345 |
| Zero Point Vibrational Energy | 0.484587 |
| InChI | InChI=1/C18H30N/c1-12-9-10-17(14(3)11-12)16(5)19-18-8-6-7-13(2)15(18)4/h9-11,13,15-16,18H,6-8,19H2,1-5H3/t13-,15-,16-,18-/m0/s1 |
| Number of occupied orbitals | 72 |
| Energy at 0K | -752.887758 |
| Input SMILES | C[C@H]1CCC[C@@H]([C@H]1C)[NH2+][C@H](c1ccc(cc1C)C)C |
| Number of orbitals | 345 |
| Number of virtual orbitals | 273 |
| Standard InChI | InChI=1S/C18H30N/c1-12-9-10-17(14(3)11-12)16(5)19-18-8-6-7-13(2)15(18)4/h9-11,13,15-16,18H,6-8,19H2,1-5H3/t13-,15-,16-,18-/m0/s1 |
| Total Energy | -752.868326 |
| Entropy | 2.339527D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -752.867382 |
| Standard InChI Key | InChIKey=MUZBEBVUTGZAOI-MBGYTDRXSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C](C)[CH]1)[C@H](C)[NH2][C@H]2CCC[C@H](C)[C@@H]2C |
| SMILES | C[C@H]1CCC[C@@H]([C@H]1C)[NH2][C@H]([C]1[CH][CH][C]([CH][C]1C)C)C |
| Gibbs energy | -752.937135 |
| Thermal correction to Energy | 0.504018 |
| Thermal correction to Enthalpy | 0.504963 |
| Thermal correction to Gibbs energy | 0.43521 |
