| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C12C=C(C)CC1CC2C |
| Molar mass | 164.1565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.00749 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.31336 |
| InChI | InChI=1/C12H22/c1-8(2)12-7-9(3)5-11(12)6-10(12)4/h8-11H,5-7H2,1-4H3/t9-,10+,11+,12+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -465.715358 |
| Input SMILES | CC(C)C12C=C(C)CC1CC2C |
| Number of orbitals | 220 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C12H22/c1-8(2)12-7-9(3)5-11(12)6-10(12)4/h8-11H,5-7H2,1-4H3/t9-,10+,11+,12+/m0/s1 |
| Total Energy | -465.703286 |
| Entropy | 1.676539D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -465.702342 |
| Standard InChI Key | InChIKey=DNLWIFMDURUCCL-IRCOFANPSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@@H]2C[C@@H](C)[C@@]2(C1)C(C)C |
| SMILES | C[C@H]1C[C@H]2[C@](C1)(C(C)C)[C@@H](C2)C |
| Gibbs energy | -465.752328 |
| Thermal correction to Energy | 0.325432 |
| Thermal correction to Enthalpy | 0.326376 |
| Thermal correction to Gibbs energy | 0.27639 |
