| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC#CC12CC(=C)CC1C2C=C |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.42272 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.238062 |
| InChI | InChI=1/C12H22/c1-4-6-12-8-9(3)7-11(12)10(12)5-2/h9-11H,4-8H2,1-3H3/t9-,10+,11-,12+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.205489 |
| Input SMILES | CC#CC12CC(=C)CC1C2C=C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H22/c1-4-6-12-8-9(3)7-11(12)10(12)5-2/h9-11H,4-8H2,1-3H3/t9-,10+,11-,12+/m0/s1 |
| Total Energy | -462.194672 |
| Entropy | 1.638403D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -462.193728 |
| Standard InChI Key | InChIKey=AAVNGWAUCPIJOB-WHOHXGKFSA-N |
| Final Isomeric SMILES | CCC[C@]12C[C@@H](C)C[C@H]1[C@H]2CC |
| SMILES | CCC[C@@]12C[C@H](C[C@H]2[C@H]1CC)C |
| Gibbs energy | -462.242577 |
| Thermal correction to Energy | 0.248879 |
| Thermal correction to Enthalpy | 0.249823 |
| Thermal correction to Gibbs energy | 0.200974 |
