| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC=CC1C(C)(C)C(C)=C |
| Molar mass | 164.1565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.15443 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.313074 |
| InChI | InChI=1/C12H24/c1-9(2)12(4,5)11-8-6-7-10(11)3/h9-11H,6-8H2,1-5H3/t10-,11+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -465.695552 |
| Input SMILES | CC1CC=CC1C(C)(C)C(C)=C |
| Number of orbitals | 220 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C12H24/c1-9(2)12(4,5)11-8-6-7-10(11)3/h9-11H,6-8H2,1-5H3/t10-,11+/m0/s1 |
| Total Energy | -465.683324 |
| Entropy | 1.691732D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -465.68238 |
| Standard InChI Key | InChIKey=SUFMTWVYGDWYQU-WDEREUQCSA-N |
| Final Isomeric SMILES | CC(C)C(C)(C)[C@@H]1CCC[C@@H]1C |
| SMILES | C[C@H]1CCC[C@H]1C(C(C)C)(C)C |
| Gibbs energy | -465.732819 |
| Thermal correction to Energy | 0.325302 |
| Thermal correction to Enthalpy | 0.326246 |
| Thermal correction to Gibbs energy | 0.275807 |
