| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCC12CCC(CC1C=C)C2 |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.26083 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.291443 |
| InChI | InChI=1/C12H22/c1-3-6-12-7-5-10(9-12)8-11(12)4-2/h10-11H,3-9H2,1-2H3/t10-,11+,12-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.557534 |
| Input SMILES | C=CCC12CCC(CC1C=C)C2 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H22/c1-3-6-12-7-5-10(9-12)8-11(12)4-2/h10-11H,3-9H2,1-2H3/t10-,11+,12-/m0/s1 |
| Total Energy | -464.546679 |
| Entropy | 1.641992D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.545735 |
| Standard InChI Key | InChIKey=IVUBZQCIJHDLTQ-TUAOUCFPSA-N |
| Final Isomeric SMILES | CCC[C@@]12CC[C@@H](C[C@H]1CC)C2 |
| SMILES | CCC[C@]12CC[C@H](C1)C[C@H]2CC |
| Gibbs energy | -464.594691 |
| Thermal correction to Energy | 0.302298 |
| Thermal correction to Enthalpy | 0.303242 |
| Thermal correction to Gibbs energy | 0.254286 |
