| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+]1CCN(CC1)NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-] |
| Molar mass | 269.17394 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.59577 |
| Number of basis functions | 331 |
| Zero Point Vibrational Energy | 0.400057 |
| InChI | InChI=1/C13H23N3O3/c1-15-6-8-16(9-7-15)14-12(17)10-4-2-3-5-11(10)13(18)19/h10-11,15H,2-9H2,1H3,(H,14,17)/t10-,11-/m0/s1/f/h14H |
| Number of occupied orbitals | 73 |
| Energy at 0K | -893.140231 |
| Input SMILES | C[NH+]1CCN(CC1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] |
| Number of orbitals | 331 |
| Number of virtual orbitals | 258 |
| Standard InChI | InChI=1S/C13H23N3O3/c1-15-6-8-16(9-7-15)14-12(17)10-4-2-3-5-11(10)13(18)19/h10-11,15H,2-9H2,1H3,(H,14,17)/t10-,11-/m0/s1 |
| Total Energy | -893.123287 |
| Entropy | 2.136844D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -893.122343 |
| Standard InChI Key | InChIKey=UYKKQAFXZGALAP-QWRGUYRKSA-N |
| Final Isomeric SMILES | C[NH]1CCN(CC1)NC(=O)[C@H]2CCCC[C@@H]2[C]([O])[O] |
| SMILES | C[NH]1CCN(CC1)NC(=O)[C@H]1CCCC[C@@H]1[C]([O])[O] |
| Gibbs energy | -893.186053 |
| Thermal correction to Energy | 0.417 |
| Thermal correction to Enthalpy | 0.417945 |
| Thermal correction to Gibbs energy | 0.354234 |
