| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[NH+]1c2cc3c(cc2NC[C@@H]1CC)OCCO3 |
| Molar mass | 263.17595 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.25209 |
| Number of basis functions | 331 |
| Zero Point Vibrational Energy | 0.400515 |
| InChI | InChI=1/C15H23N2O2/c1-3-5-17-11(4-2)10-16-12-8-14-15(9-13(12)17)19-7-6-18-14/h8-9,11,16-17H,3-7,10H2,1-2H3/t11-/m0/s1 |
| Number of occupied orbitals | 71 |
| Energy at 0K | -839.417615 |
| Input SMILES | CCC[NH+]1[C@@H](CC)CNc2c1cc1OCCOc1c2 |
| Number of orbitals | 331 |
| Number of virtual orbitals | 260 |
| Standard InChI | InChI=1S/C15H23N2O2/c1-3-5-17-11(4-2)10-16-12-8-14-15(9-13(12)17)19-7-6-18-14/h8-9,11,16-17H,3-7,10H2,1-2H3/t11-/m0/s1 |
| Total Energy | -839.400806 |
| Entropy | 2.104209D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -839.399861 |
| Standard InChI Key | InChIKey=QTUSTSCECDYMLW-NSHDSACASA-N |
| Final Isomeric SMILES | CCC[NH]1[C]2[CH][C]3OCCO[C]3[CH][C]2NC[C@@H]1CC |
| SMILES | CCC[NH]1[C@@H](CC)CN[C]2[C]1[CH][C]1[C]([CH]2)OCCO1 |
| Gibbs energy | -839.462598 |
| Thermal correction to Energy | 0.417325 |
| Thermal correction to Enthalpy | 0.418269 |
| Thermal correction to Gibbs energy | 0.355532 |
