| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cnccc1CC[NH+]2CC3C[C@H]4C[C@@H](C3)CC2C4 |
| Molar mass | 257.20177 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.5253 |
| Number of basis functions | 335 |
| Zero Point Vibrational Energy | 0.432926 |
| InChI | InChI=1/C17H25N2/c1-4-18-5-2-13(1)3-6-19-12-16-8-14-7-15(9-16)11-17(19)10-14/h1-2,4-5,14-17,19H,3,6-12H2/t14-,15+,16-,17+ |
| Number of occupied orbitals | 70 |
| Energy at 0K | -766.593566 |
| Input SMILES | C1[C@@H]2CC3C[NH+](C1C[C@H](C2)C3)CCc1ccncc1 |
| Number of orbitals | 335 |
| Number of virtual orbitals | 265 |
| Standard InChI | InChI=1S/C17H25N2/c1-4-18-5-2-13(1)3-6-19-12-16-8-14-7-15(9-16)11-17(19)10-14/h1-2,4-5,14-17,19H,3,6-12H2/t14-,15+,16-,17+ |
| Total Energy | -766.57924 |
| Entropy | 1.963609D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -766.578296 |
| Standard InChI Key | InChIKey=RILLRQOUQOZUGJ-WNKDZCFJSA-N |
| Final Isomeric SMILES | [CH]1[CH][C]([CH][CH][N]1)CC[NH]2CC3C[C@@H]4C[C@H](C3)CC2C4 |
| SMILES | C1[C@@H]2C[C@@H]3C[NH]([C@H]1C[C@H](C2)C3)CC[C]1[CH][CH][N][CH][CH]1 |
| Gibbs energy | -766.636841 |
| Thermal correction to Energy | 0.447252 |
| Thermal correction to Enthalpy | 0.448196 |
| Thermal correction to Gibbs energy | 0.389651 |
