| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCC1CC2C=CC=CC2C1 |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.84148 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.267046 |
| InChI | InChI=1/C12H22/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.408699 |
| Input SMILES | C=CCC1CC2C=CC=CC2C1 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H22/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1 |
| Total Energy | -463.398464 |
| Entropy | 1.605199D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.39752 |
| Standard InChI Key | InChIKey=ROGJZNBTUMKNHV-VXGBXAGGSA-N |
| Final Isomeric SMILES | CCC[C@H]1C[C@H]2CCCC[C@@H]2C1 |
| SMILES | CCC[C@@H]1C[C@@H]2[C@@H](C1)CCCC2 |
| Gibbs energy | -463.445379 |
| Thermal correction to Energy | 0.27728 |
| Thermal correction to Enthalpy | 0.278225 |
| Thermal correction to Gibbs energy | 0.230365 |
