| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCC1(CC(=C)CC#C)CC1 |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.32477 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.261089 |
| InChI | InChI=1/C12H24/c1-4-6-11(3)10-12(7-5-2)8-9-12/h11H,4-10H2,1-3H3/t11-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.325576 |
| Input SMILES | C=CCC1(CC(=C)CC#C)CC1 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H24/c1-4-6-11(3)10-12(7-5-2)8-9-12/h11H,4-10H2,1-3H3/t11-/m0/s1 |
| Total Energy | -463.313108 |
| Entropy | 1.791447D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.312163 |
| Standard InChI Key | InChIKey=DHMRWQIPNNVFEQ-NSHDSACASA-N |
| Final Isomeric SMILES | CCC[C@H](C)CC1(CCC)CC1 |
| SMILES | CCC[C@@H](CC1(CCC)CC1)C |
| Gibbs energy | -463.365575 |
| Thermal correction to Energy | 0.273558 |
| Thermal correction to Enthalpy | 0.274502 |
| Thermal correction to Gibbs energy | 0.221091 |
