| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(C)(C1)C(=C)C=CC#C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12528 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.261352 |
| InChI | InChI=1/C12H24/c1-5-6-7-11(3)12(4)8-10(2)9-12/h10-11H,5-9H2,1-4H3/t10-,11-,12-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.341667 |
| Input SMILES | CC1CC(C)(C1)C(=C)C=CC#C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H24/c1-5-6-7-11(3)12(4)8-10(2)9-12/h10-11H,5-9H2,1-4H3/t10-,11-,12-/m1/s1 |
| Total Energy | -463.329442 |
| Entropy | 1.718330D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.328498 |
| Standard InChI Key | InChIKey=HZURZAKQVBLNAX-IJLUTSLNSA-N |
| Final Isomeric SMILES | CCCC[C@@H](C)[C@]1(C)C[C@@H](C)C1 |
| SMILES | CCCC[C@H]([C@]1(C)C[C@H](C1)C)C |
| Gibbs energy | -463.37973 |
| Thermal correction to Energy | 0.273577 |
| Thermal correction to Enthalpy | 0.274521 |
| Thermal correction to Gibbs energy | 0.223289 |
