| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCCN(C1)C(=O)NCCCN2CCc3c2cccc3 |
| Molar mass | 301.21541 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.40474 |
| Number of basis functions | 384 |
| Zero Point Vibrational Energy | 0.466153 |
| InChI | InChI=1/C18H27N3O/c1-15-6-4-11-21(14-15)18(22)19-10-5-12-20-13-9-16-7-2-3-8-17(16)20/h2-3,7-8,15H,4-6,9-14H2,1H3,(H,19,22)/t15-/m1/s1/f/h19H |
| Number of occupied orbitals | 82 |
| Energy at 0K | -935.125523 |
| Input SMILES | C[C@@H]1CCCN(C1)C(=O)NCCCN1CCc2c1cccc2 |
| Number of orbitals | 384 |
| Number of virtual orbitals | 302 |
| Standard InChI | InChI=1S/C18H27N3O/c1-15-6-4-11-21(14-15)18(22)19-10-5-12-20-13-9-16-7-2-3-8-17(16)20/h2-3,7-8,15H,4-6,9-14H2,1H3,(H,19,22)/t15-/m1/s1 |
| Total Energy | -935.105743 |
| Entropy | 2.430622D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -935.104799 |
| Standard InChI Key | InChIKey=NYJAUSDSEWWHDV-OAHLLOKOSA-N |
| Final Isomeric SMILES | C[C@@H]1CCCN(C1)C(=O)NCCCN2CC[C]3[CH][CH][CH][CH][C]23 |
| SMILES | C[C@@H]1CCCN(C1)C(=O)NCCCN1CC[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -935.177268 |
| Thermal correction to Energy | 0.485932 |
| Thermal correction to Enthalpy | 0.486877 |
| Thermal correction to Gibbs energy | 0.414408 |
