| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=C)C12CC(=C)CC1C2C#C |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.7449 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.237483 |
| InChI | InChI=1/C12H22/c1-5-10-11-6-9(4)7-12(10,11)8(2)3/h8-11H,5-7H2,1-4H3/t9-,10-,11+,12+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.197522 |
| Input SMILES | CC(=C)C12CC(=C)CC1C2C#C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H22/c1-5-10-11-6-9(4)7-12(10,11)8(2)3/h8-11H,5-7H2,1-4H3/t9-,10-,11+,12+/m1/s1 |
| Total Energy | -462.186326 |
| Entropy | 1.651082D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.185382 |
| Standard InChI Key | InChIKey=QPYKUIJKSMQGTB-WYUUTHIRSA-N |
| Final Isomeric SMILES | CC[C@@H]1[C@@H]2C[C@@H](C)C[C@]12C(C)C |
| SMILES | CC[C@@H]1[C@H]2[C@@]1(C[C@@H](C2)C)C(C)C |
| Gibbs energy | -462.234609 |
| Thermal correction to Energy | 0.248678 |
| Thermal correction to Enthalpy | 0.249622 |
| Thermal correction to Gibbs energy | 0.200395 |
