| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=C)C1=CC2=C(C)CC=C2C1 |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15956 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.239254 |
| InChI | InChI=1/C12H22/c1-8(2)11-6-10-5-4-9(3)12(10)7-11/h8-12H,4-7H2,1-3H3/t9-,10-,11-,12-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.271668 |
| Input SMILES | CC(=C)C1=CC2=C(C)CC=C2C1 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H22/c1-8(2)11-6-10-5-4-9(3)12(10)7-11/h8-12H,4-7H2,1-3H3/t9-,10-,11-,12-/m1/s1 |
| Total Energy | -462.260898 |
| Entropy | 1.613751D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.259954 |
| Standard InChI Key | InChIKey=UZYWBUMNDCUAKN-DDHJBXDOSA-N |
| Final Isomeric SMILES | CC(C)[C@@H]1C[C@H]2CC[C@@H](C)[C@H]2C1 |
| SMILES | CC([C@@H]1C[C@@H]2[C@H](C1)[C@@H](CC2)C)C |
| Gibbs energy | -462.308068 |
| Thermal correction to Energy | 0.250024 |
| Thermal correction to Enthalpy | 0.250968 |
| Thermal correction to Gibbs energy | 0.202854 |
