| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1CCCC(CC1)(/C(=N\O)/N)NC(=O)[C@H]2CCCO2 |
| Molar mass | 269.17394 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.02001 |
| Number of basis functions | 331 |
| Zero Point Vibrational Energy | 0.397393 |
| InChI | InChI=1/C13H23N3O3/c14-12(16-18)13(7-3-1-2-4-8-13)15-11(17)10-6-5-9-19-10/h10,18H,1-9H2,(H2,14,16)(H,15,17)/t10-/m1/s1/f/h15H,14H2/b16-12+ |
| Number of occupied orbitals | 73 |
| Energy at 0K | -893.151812 |
| Input SMILES | O/N=C(\C1(CCCCCC1)NC(=O)[C@H]1CCCO1)/N |
| Number of orbitals | 331 |
| Number of virtual orbitals | 258 |
| Standard InChI | InChI=1S/C13H23N3O3/c14-12(16-18)13(7-3-1-2-4-8-13)15-11(17)10-6-5-9-19-10/h10,18H,1-9H2,(H2,14,16)(H,15,17)/t10-/m1/s1 |
| Total Energy | -893.134232 |
| Entropy | 2.179540D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -893.133288 |
| Standard InChI Key | InChIKey=UOYRJVGNVXOZOH-SNVBAGLBSA-N |
| Final Isomeric SMILES | NC(=N/O)/C1(CCCCCC1)NC(=O)[C@H]2CCCO2 |
| SMILES | O/N=C(\C1(CCCCCC1)[NH][C](=O)[C@H]1CCCO1)/N |
| Gibbs energy | -893.198271 |
| Thermal correction to Energy | 0.414974 |
| Thermal correction to Enthalpy | 0.415918 |
| Thermal correction to Gibbs energy | 0.350934 |
