| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC=CC1CC2C(C)=CC=C2C1 |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.65726 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.264578 |
| InChI | InChI=1/C12H22/c1-3-4-10-7-11-6-5-9(2)12(11)8-10/h9-12H,3-8H2,1-2H3/t9-,10-,11+,12+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.416148 |
| Input SMILES | CC=CC1CC2C(C)=CC=C2C1 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H22/c1-3-4-10-7-11-6-5-9(2)12(11)8-10/h9-12H,3-8H2,1-2H3/t9-,10-,11+,12+/m1/s1 |
| Total Energy | -463.404899 |
| Entropy | 1.668556D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.403955 |
| Standard InChI Key | InChIKey=QIAKXGMNHWUNHP-WYUUTHIRSA-N |
| Final Isomeric SMILES | CCC[C@@H]1C[C@@H]2CC[C@@H](C)[C@@H]2C1 |
| SMILES | CCC[C@H]1C[C@@H]2[C@H](C1)CC[C@H]2C |
| Gibbs energy | -463.453703 |
| Thermal correction to Energy | 0.275827 |
| Thermal correction to Enthalpy | 0.276772 |
| Thermal correction to Gibbs energy | 0.227023 |
