| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C12CC1(C=C)C(C)CC2 |
| Molar mass | 164.1565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.15879 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.313426 |
| InChI | InChI=1/C12H22/c1-5-11-8-12(11,9(2)3)7-6-10(11)4/h9-10H,5-8H2,1-4H3/t10-,11+,12+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -465.704292 |
| Input SMILES | CC(C)C12CC1(C=C)C(C)CC2 |
| Number of orbitals | 220 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C12H22/c1-5-11-8-12(11,9(2)3)7-6-10(11)4/h9-10H,5-8H2,1-4H3/t10-,11+,12+/m0/s1 |
| Total Energy | -465.692086 |
| Entropy | 1.697837D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -465.691142 |
| Standard InChI Key | InChIKey=QAYBUSSQDCYXDL-QJPTWQEYSA-N |
| Final Isomeric SMILES | CC[C@]12C[C@]1(CC[C@@H]2C)C(C)C |
| SMILES | CC[C@@]12C[C@]2(CC[C@@H]1C)C(C)C |
| Gibbs energy | -465.741763 |
| Thermal correction to Energy | 0.325631 |
| Thermal correction to Enthalpy | 0.326575 |
| Thermal correction to Gibbs energy | 0.275954 |
