| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C=CC#C)C1C=CCC1C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.63224 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.262897 |
| InChI | InChI=1/C12H24/c1-4-5-7-10(2)12-9-6-8-11(12)3/h10-12H,4-9H2,1-3H3/t10-,11+,12+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.366322 |
| Input SMILES | CC(C=CC#C)C1C=CCC1C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H24/c1-4-5-7-10(2)12-9-6-8-11(12)3/h10-12H,4-9H2,1-3H3/t10-,11+,12+/m0/s1 |
| Total Energy | -463.354368 |
| Entropy | 1.713768D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.353424 |
| Standard InChI Key | InChIKey=FXEJGXNWGUEYGG-QJPTWQEYSA-N |
| Final Isomeric SMILES | CCCC[C@H](C)[C@H]1CCC[C@H]1C |
| SMILES | CCCC[C@@H]([C@H]1CCC[C@H]1C)C |
| Gibbs energy | -463.40452 |
| Thermal correction to Energy | 0.274851 |
| Thermal correction to Enthalpy | 0.275796 |
| Thermal correction to Gibbs energy | 0.2247 |
