| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC=CC1(CC#C)C(C)=C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.40586 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.262583 |
| InChI | InChI=1/C12H24/c1-5-8-12(10(2)3)9-6-7-11(12)4/h10-11H,5-9H2,1-4H3/t11-,12+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.359506 |
| Input SMILES | CC1CC=CC1(CC#C)C(C)=C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H24/c1-5-8-12(10(2)3)9-6-7-11(12)4/h10-11H,5-9H2,1-4H3/t11-,12+/m0/s1 |
| Total Energy | -463.347839 |
| Entropy | 1.663290D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.346895 |
| Standard InChI Key | InChIKey=HUMDQQJNBQXRJR-NWDGAFQWSA-N |
| Final Isomeric SMILES | CCC[C@@]1(CCC[C@@H]1C)C(C)C |
| SMILES | CCC[C@@]1(CCC[C@@H]1C)C(C)C |
| Gibbs energy | -463.396486 |
| Thermal correction to Energy | 0.27425 |
| Thermal correction to Enthalpy | 0.275194 |
| Thermal correction to Gibbs energy | 0.225603 |
