| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC=CC12CC(C1)(CC=C2)C#C |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.58136 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.238954 |
| InChI | InChI=1/C12H22/c1-3-6-12-8-5-7-11(4-2,9-12)10-12/h3-10H2,1-2H3/t11-,12+ |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.198932 |
| Input SMILES | CC=CC12CC(C1)(CC=C2)C#C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H22/c1-3-6-12-8-5-7-11(4-2,9-12)10-12/h3-10H2,1-2H3/t11-,12+ |
| Total Energy | -462.189118 |
| Entropy | 1.532048D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -462.188174 |
| Standard InChI Key | InChIKey=KYIVUCWXBPDPAD-TXEJJXNPSA-N |
| Final Isomeric SMILES | CCCC12CCCC(CC)(C1)C2 |
| SMILES | CCC[C@]12CCC[C@](C1)(C2)CC |
| Gibbs energy | -462.233852 |
| Thermal correction to Energy | 0.248768 |
| Thermal correction to Enthalpy | 0.249712 |
| Thermal correction to Gibbs energy | 0.204033 |
