| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC=CC12C=CC(C=C1)C1CC21 |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.0815 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.241283 |
| InChI | InChI=1/C12H20/c1-2-5-12-6-3-9(4-7-12)10-8-11(10)12/h9-11H,2-8H2,1H3/t9-,10-,11-,12+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.212694 |
| Input SMILES | CC=CC12C=CC(C=C1)C1CC21 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H20/c1-2-5-12-6-3-9(4-7-12)10-8-11(10)12/h9-11H,2-8H2,1H3/t9-,10-,11-,12+/m1/s1 |
| Total Energy | -462.203314 |
| Entropy | 1.506490D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.202369 |
| Standard InChI Key | InChIKey=QFTNFTLQLHGMEU-KKOKHZNYSA-N |
| Final Isomeric SMILES | CCCC12CCC(CC1)[C@H]3C[C@@H]23 |
| SMILES | CCC[C@]12CC[C@H](CC1)[C@@H]1[C@H]2C1 |
| Gibbs energy | -462.247285 |
| Thermal correction to Energy | 0.250664 |
| Thermal correction to Enthalpy | 0.251608 |
| Thermal correction to Gibbs energy | 0.206692 |
