| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(C=C1)(C(C)=C)C(C)=C |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.67742 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.287083 |
| InChI | InChI=1/C12H24/c1-9(2)12(10(3)4)7-6-11(5)8-12/h9-11H,6-8H2,1-5H3/t11-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.544126 |
| Input SMILES | CC1CC(C=C1)(C(C)=C)C(C)=C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H24/c1-9(2)12(10(3)4)7-6-11(5)8-12/h9-11H,6-8H2,1-5H3/t11-/m1/s1 |
| Total Energy | -464.531846 |
| Entropy | 1.724266D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.530902 |
| Standard InChI Key | InChIKey=LFIBTVUMBNTZDM-LLVKDONJSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC(C1)(C(C)C)C(C)C |
| SMILES | C[C@@H]1CCC(C1)(C(C)C)C(C)C |
| Gibbs energy | -464.582311 |
| Thermal correction to Energy | 0.299363 |
| Thermal correction to Enthalpy | 0.300307 |
| Thermal correction to Gibbs energy | 0.248898 |
