| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(CC1(C)CC=C)C=C |
| Molar mass | 164.1565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.55743 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.312616 |
| InChI | InChI=1/C12H24/c1-5-7-12(4)9-11(6-2)8-10(12)3/h10-11H,5-9H2,1-4H3/t10-,11-,12-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -465.706744 |
| Input SMILES | CC1CC(CC1(C)CC=C)C=C |
| Number of orbitals | 220 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C12H24/c1-5-7-12(4)9-11(6-2)8-10(12)3/h10-11H,5-9H2,1-4H3/t10-,11-,12-/m0/s1 |
| Total Energy | -465.694027 |
| Entropy | 1.767600D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -465.693083 |
| Standard InChI Key | InChIKey=XQHJZKCHYSHSGF-SRVKXCTJSA-N |
| Final Isomeric SMILES | CCC[C@@]1(C)C[C@@H](CC)C[C@@H]1C |
| SMILES | CCC[C@@]1(C)C[C@H](C[C@@H]1C)CC |
| Gibbs energy | -465.745784 |
| Thermal correction to Energy | 0.325334 |
| Thermal correction to Enthalpy | 0.326278 |
| Thermal correction to Gibbs energy | 0.273577 |
