| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCC1(CC=C(C1)C=C)C=C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.07713 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.263002 |
| InChI | InChI=1/C12H24/c1-4-8-12(6-3)9-7-11(5-2)10-12/h11H,4-10H2,1-3H3/t11-,12+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.385918 |
| Input SMILES | C=CCC1(CC=C(C1)C=C)C=C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H24/c1-4-8-12(6-3)9-7-11(5-2)10-12/h11H,4-10H2,1-3H3/t11-,12+/m1/s1 |
| Total Energy | -463.37412 |
| Entropy | 1.711018D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.373176 |
| Standard InChI Key | InChIKey=GWWVKJPVHAUYFZ-NEPJUHHUSA-N |
| Final Isomeric SMILES | CCC[C@@]1(CC)CC[C@@H](CC)C1 |
| SMILES | CCC[C@@]1(CC)CC[C@H](C1)CC |
| Gibbs energy | -463.42419 |
| Thermal correction to Energy | 0.2748 |
| Thermal correction to Enthalpy | 0.275744 |
| Thermal correction to Gibbs energy | 0.22473 |
