| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC=CC12CCC(C=C1)C2C=C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.76586 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.265192 |
| InChI | InChI=1/C12H22/c1-3-7-12-8-5-10(6-9-12)11(12)4-2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.391415 |
| Input SMILES | CC=CC12CCC(C=C1)C2C=C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H22/c1-3-7-12-8-5-10(6-9-12)11(12)4-2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1 |
| Total Energy | -463.38063 |
| Entropy | 1.619655D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.379686 |
| Standard InChI Key | InChIKey=AEPSJXZAPMMQFA-UTUOFQBUSA-N |
| Final Isomeric SMILES | CCCC12CCC(CC1)[C@H]2CC |
| SMILES | CCC[C@]12CC[C@@H]([C@H]2CC)CC1 |
| Gibbs energy | -463.427976 |
| Thermal correction to Energy | 0.275977 |
| Thermal correction to Enthalpy | 0.276922 |
| Thermal correction to Gibbs energy | 0.228631 |
