| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1C[C@H]1C(=O)NC2(CCCC2)CO |
| Molar mass | 197.14158 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.60016 |
| Number of basis functions | 248 |
| Zero Point Vibrational Energy | 0.314312 |
| InChI | InChI=1/C11H19NO2/c1-8-6-9(8)10(14)12-11(7-13)4-2-3-5-11/h8-9,13H,2-7H2,1H3,(H,12,14)/t8-,9+/m0/s1/f/h12H |
| Number of occupied orbitals | 54 |
| Energy at 0K | -631.456007 |
| Input SMILES | OCC1(CCCC1)NC(=O)[C@@H]1C[C@@H]1C |
| Number of orbitals | 248 |
| Number of virtual orbitals | 194 |
| Standard InChI | InChI=1S/C11H19NO2/c1-8-6-9(8)10(14)12-11(7-13)4-2-3-5-11/h8-9,13H,2-7H2,1H3,(H,12,14)/t8-,9+/m0/s1 |
| Total Energy | -631.441937 |
| Entropy | 1.901392D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -631.440993 |
| Standard InChI Key | InChIKey=PUOFFIZLVVVPNU-DTWKUNHWSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@H]1C(=O)NC2(CO)CCCC2 |
| SMILES | OCC1(CCCC1)NC(=O)[C@@H]1C[C@@H]1C |
| Gibbs energy | -631.497683 |
| Thermal correction to Energy | 0.328382 |
| Thermal correction to Enthalpy | 0.329326 |
| Thermal correction to Gibbs energy | 0.272635 |
