| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)C2(CCCC2)C(=S)N |
| Molar mass | 282.17659 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.80747 |
| Number of basis functions | 341 |
| Zero Point Vibrational Energy | 0.430285 |
| InChI | InChI=1/C15H27N2OS/c1-10-6-5-7-12(11(10)2)17-14(18)15(13(16)19)8-3-4-9-15/h10-12,19H,3-9,16H2,1-2H3,(H,17,18)/t10-,11+,12+/m0/s1/f/h17H |
| Number of occupied orbitals | 77 |
| Energy at 0K | -1164.046152 |
| Input SMILES | C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)C1(CCCC1)C(=S)N |
| Number of orbitals | 341 |
| Number of virtual orbitals | 264 |
| Standard InChI | InChI=1S/C15H27N2OS/c1-10-6-5-7-12(11(10)2)17-14(18)15(13(16)19)8-3-4-9-15/h10-12,19H,3-9,16H2,1-2H3,(H,17,18)/t10-,11+,12+/m0/s1 |
| Total Energy | -1164.027218 |
| Entropy | 2.315814D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1164.026274 |
| Standard InChI Key | InChIKey=LIMOUISTHWVTDS-QJPTWQEYSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@@H](NC(=O)C2(CCCC2)[C](N)S)[C@@H]1C |
| SMILES | C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)C1(CCCC1)[C](S)[NH2] |
| Gibbs energy | -1164.09532 |
| Thermal correction to Energy | 0.449219 |
| Thermal correction to Enthalpy | 0.450163 |
| Thermal correction to Gibbs energy | 0.381117 |
