| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC12CCC(C=C1)C=C2C |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.26544 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.291112 |
| InChI | InChI=1/C12H22/c1-3-6-12-7-4-11(5-8-12)9-10(12)2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.563753 |
| Input SMILES | CCCC12CCC(C=C1)C=C2C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H22/c1-3-6-12-7-4-11(5-8-12)9-10(12)2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m0/s1 |
| Total Energy | -464.552888 |
| Entropy | 1.607178D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.551944 |
| Standard InChI Key | InChIKey=DPGTYBHNSOCJTH-SDDRHHMPSA-N |
| Final Isomeric SMILES | CCCC12CCC(CC1)C[C@@H]2C |
| SMILES | CCC[C@]12CC[C@H](CC1)C[C@@H]2C |
| Gibbs energy | -464.599862 |
| Thermal correction to Energy | 0.301977 |
| Thermal correction to Enthalpy | 0.302921 |
| Thermal correction to Gibbs energy | 0.255003 |
