| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@H](C)NC(=O)[C@@H](C)[NH2+]C[C@@H]1CCCC[C@@H]1C |
| Molar mass | 269.25929 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.12315 |
| Number of basis functions | 351 |
| Zero Point Vibrational Energy | 0.520296 |
| InChI | InChI=1/C16H33N2O/c1-5-8-13(3)18-16(19)14(4)17-11-15-10-7-6-9-12(15)2/h12-15H,5-11,17H2,1-4H3,(H,18,19)/t12-,13-,14+,15-/m0/s1/f/h18H |
| Number of occupied orbitals | 75 |
| Energy at 0K | -808.189054 |
| Input SMILES | CCC[C@@H](NC(=O)[C@H]([NH2+]C[C@@H]1CCCC[C@@H]1C)C)C |
| Number of orbitals | 351 |
| Number of virtual orbitals | 276 |
| Standard InChI | InChI=1S/C16H33N2O/c1-5-8-13(3)18-16(19)14(4)17-11-15-10-7-6-9-12(15)2/h12-15H,5-11,17H2,1-4H3,(H,18,19)/t12-,13-,14+,15-/m0/s1 |
| Total Energy | -808.167732 |
| Entropy | 2.539292D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -808.166788 |
| Standard InChI Key | InChIKey=UIFLFRMFDISYSM-XQLPTFJDSA-N |
| Final Isomeric SMILES | CCC[C@H](C)NC(=O)[C@@H](C)[NH2]C[C@@H]1CCCC[C@@H]1C |
| SMILES | CCC[C@@H]([NH][C](=O)[C@H]([NH2]C[C@@H]1CCCC[C@@H]1C)C)C |
| Gibbs energy | -808.242497 |
| Thermal correction to Energy | 0.541618 |
| Thermal correction to Enthalpy | 0.542562 |
| Thermal correction to Gibbs energy | 0.466853 |
