| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC=CC1CC=C(C)C=C |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.11468 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.288484 |
| InChI | InChI=1/C12H24/c1-4-10(2)8-9-12-7-5-6-11(12)3/h10-12H,4-9H2,1-3H3/t10-,11-,12-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.554605 |
| Input SMILES | CC1CC=CC1CC=C(C)C=C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H24/c1-4-10(2)8-9-12-7-5-6-11(12)3/h10-12H,4-9H2,1-3H3/t10-,11-,12-/m0/s1 |
| Total Energy | -464.542349 |
| Entropy | 1.768237D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.541405 |
| Standard InChI Key | InChIKey=MNTJRVGWVPQVKC-SRVKXCTJSA-N |
| Final Isomeric SMILES | CC[C@H](C)CC[C@@H]1CCC[C@@H]1C |
| SMILES | CC[C@@H](CC[C@@H]1CCC[C@@H]1C)C |
| Gibbs energy | -464.594125 |
| Thermal correction to Energy | 0.30074 |
| Thermal correction to Enthalpy | 0.301684 |
| Thermal correction to Gibbs energy | 0.248964 |
