| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC#CC1CC2(C1)CC=CC=C2 |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.70026 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.240086 |
| InChI | InChI=1/C12H22/c1-2-6-11-9-12(10-11)7-4-3-5-8-12/h11H,2-10H2,1H3 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.216185 |
| Input SMILES | CC#CC1CC2(C1)CC=CC=C2 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H22/c1-2-6-11-9-12(10-11)7-4-3-5-8-12/h11H,2-10H2,1H3 |
| Total Energy | -462.20523 |
| Entropy | 1.723092D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.204286 |
| Standard InChI Key | InChIKey=JZZLXHDMTOOBJA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC[CH]1C[C]2(CC[CH2]CC2)C1 |
| SMILES | CCCC1CC2(C1)CCCCC2 |
| Gibbs energy | -462.25566 |
| Thermal correction to Energy | 0.251041 |
| Thermal correction to Enthalpy | 0.251985 |
| Thermal correction to Gibbs energy | 0.200611 |
