| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCCN([C@@H](C1CCCCC1)C(=O)NC(C)(C)CC(C)(C)C)C(=O)CCCCC |
| Molar mass | 450.41853 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.68233 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.850138 |
| InChI | InChI=1/C28H54N2O2/c1-8-10-12-17-21-30(24(31)20-14-11-9-2)25(23-18-15-13-16-19-23)26(32)29-28(6,7)22-27(3,4)5/h23,25H,8-22H2,1-7H3,(H,29,32)/t25-/m0/s1/f/h29H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1349.584036 |
| Input SMILES | CCCCCCN([C@H](C(=O)NC(CC(C)(C)C)(C)C)C1CCCCC1)C(=O)CCCCC |
| Number of orbitals | 588 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C28H54N2O2/c1-8-10-12-17-21-30(24(31)20-14-11-9-2)25(23-18-15-13-16-19-23)26(32)29-28(6,7)22-27(3,4)5/h23,25H,8-22H2,1-7H3,(H,29,32)/t25-/m0/s1 |
| Total Energy | -1349.547356 |
| Entropy | 3.689552D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1349.546412 |
| Standard InChI Key | InChIKey=OWFJGQFOGSFXHW-VWLOTQADSA-N |
| Final Isomeric SMILES | CCCCCCN([C@@H](C1CCCCC1)C(=O)NC(C)(C)CC(C)(C)C)C(=O)CCCCC |
| SMILES | CCCCCCN([C@H]([C]([NH]C(CC(C)(C)C)(C)C)=O)C1CCCCC1)C(=O)CCCCC |
| Gibbs energy | -1349.656416 |
| Thermal correction to Energy | 0.886818 |
| Thermal correction to Enthalpy | 0.887762 |
| Thermal correction to Gibbs energy | 0.777758 |
