| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC#CC12CC(C)C(C1)C=C2C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.98953 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.264373 |
| InChI | InChI=1/C12H22/c1-4-5-12-7-9(2)11(8-12)6-10(12)3/h9-11H,4-8H2,1-3H3/t9-,10+,11-,12-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.390347 |
| Input SMILES | CC#CC12CC(C)C(C1)C=C2C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H22/c1-4-5-12-7-9(2)11(8-12)6-10(12)3/h9-11H,4-8H2,1-3H3/t9-,10+,11-,12-/m1/s1 |
| Total Energy | -463.379695 |
| Entropy | 1.599430D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -463.378751 |
| Standard InChI Key | InChIKey=ROVGHNCQRCDFGO-WRWGMCAJSA-N |
| Final Isomeric SMILES | CCC[C@]12C[C@@H](C)[C@H](C[C@@H]1C)C2 |
| SMILES | CCC[C@]12C[C@H]([C@@H](C1)C)C[C@@H]2C |
| Gibbs energy | -463.426438 |
| Thermal correction to Energy | 0.275025 |
| Thermal correction to Enthalpy | 0.275969 |
| Thermal correction to Gibbs energy | 0.228281 |
