| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C1CC(C)C=C1)C(C)(C)C |
| Molar mass | 166.17215 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.27226 |
| Number of basis functions | 224 |
| Zero Point Vibrational Energy | 0.337658 |
| InChI | InChI=1/C12H24/c1-9-6-7-11(8-9)10(2)12(3,4)5/h9-11H,6-8H2,1-5H3/t9-,10-,11+/m0/s1 |
| Number of occupied orbitals | 47 |
| Energy at 0K | -466.864128 |
| Input SMILES | CC(C1CC(C)C=C1)C(C)(C)C |
| Number of orbitals | 224 |
| Number of virtual orbitals | 177 |
| Standard InChI | InChI=1S/C12H24/c1-9-6-7-11(8-9)10(2)12(3,4)5/h9-11H,6-8H2,1-5H3/t9-,10-,11+/m0/s1 |
| Total Energy | -466.851211 |
| Entropy | 1.759551D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -466.850267 |
| Standard InChI Key | InChIKey=LLHJDQAYZOVVSA-GARJFASQSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@H](C1)[C@H](C)C(C)(C)C |
| SMILES | C[C@H]1CC[C@H](C1)[C@@H](C(C)(C)C)C |
| Gibbs energy | -466.902728 |
| Thermal correction to Energy | 0.350575 |
| Thermal correction to Enthalpy | 0.351519 |
| Thermal correction to Gibbs energy | 0.299059 |
