| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCC1=CC2=C(C1)CC=CC2 |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.72529 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.240721 |
| 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 | 43 |
| Energy at 0K | -462.26991 |
| Input SMILES | C=CCC1=CC2=C(C1)CC=CC2 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| 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 | -462.259532 |
| Entropy | 1.616334D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.258588 |
| 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 | -462.306779 |
| Thermal correction to Energy | 0.2511 |
| Thermal correction to Enthalpy | 0.252044 |
| Thermal correction to Gibbs energy | 0.203853 |
