| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC#CC12CC(CC=C1)C2C#C |
| Molar mass | 156.0939 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.74572 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.21442 |
| InChI | InChI=1/C12H22/c1-3-7-12-8-5-6-10(9-12)11(12)4-2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -461.021907 |
| Input SMILES | CC#CC12CC(CC=C1)C2C#C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C12H22/c1-3-7-12-8-5-6-10(9-12)11(12)4-2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1 |
| Total Energy | -461.012191 |
| Entropy | 1.543317D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -461.011247 |
| Standard InChI Key | InChIKey=JCUJBDPEWJXVLJ-UTUOFQBUSA-N |
| Final Isomeric SMILES | CCC[C@]12CCC[C@H](C1)[C@H]2CC |
| SMILES | CCC[C@]12CCC[C@H](C1)[C@H]2CC |
| Gibbs energy | -461.057261 |
| Thermal correction to Energy | 0.224137 |
| Thermal correction to Enthalpy | 0.225081 |
| Thermal correction to Gibbs energy | 0.179066 |
