| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H]1CCCC[C@@H]1NC(=O)N2CCC[C@@H]2C(=O)[O-] |
| Molar mass | 267.17087 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.21456 |
| Number of basis functions | 331 |
| Zero Point Vibrational Energy | 0.394624 |
| InChI | InChI=1/C14H23N2O3/c1-2-10-6-3-4-7-11(10)15-14(19)16-9-5-8-12(16)13(17)18/h10-12H,2-9H2,1H3,(H,15,19)/t10-,11+,12-/m1/s1/f/h15H |
| Number of occupied orbitals | 73 |
| Energy at 0K | -876.716589 |
| Input SMILES | CC[C@@H]1CCCC[C@@H]1NC(=O)N1CCC[C@@H]1C(=O)[O-] |
| Number of orbitals | 331 |
| Number of virtual orbitals | 258 |
| Standard InChI | InChI=1S/C14H23N2O3/c1-2-10-6-3-4-7-11(10)15-14(19)16-9-5-8-12(16)13(17)18/h10-12H,2-9H2,1H3,(H,15,19)/t10-,11+,12-/m1/s1 |
| Total Energy | -876.698949 |
| Entropy | 2.198625D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -876.698005 |
| Standard InChI Key | InChIKey=CICWNBRCWIKDGT-GRYCIOLGSA-N |
| Final Isomeric SMILES | CC[C@@H]1CCCC[C@@H]1NC(=O)N2CCC[C@@H]2[C]([O])[O] |
| SMILES | CC[C@@H]1CCCC[C@@H]1NC(=O)N1CCC[C@@H]1[C]([O])[O] |
| Gibbs energy | -876.763557 |
| Thermal correction to Energy | 0.412264 |
| Thermal correction to Enthalpy | 0.413208 |
| Thermal correction to Gibbs energy | 0.347656 |
