| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C#C)C1=CC(C#C)C(C)C1 |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.01593 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.236899 |
| InChI | InChI=1/C12H24/c1-5-9(3)12-7-10(4)11(6-2)8-12/h9-12H,5-8H2,1-4H3/t9-,10-,11+,12+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.187215 |
| Input SMILES | CC(C#C)C1=CC(C#C)C(C)C1 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H24/c1-5-9(3)12-7-10(4)11(6-2)8-12/h9-12H,5-8H2,1-4H3/t9-,10-,11+,12+/m0/s1 |
| Total Energy | -462.175324 |
| Entropy | 1.712728D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.174379 |
| Standard InChI Key | InChIKey=LCDQLYNXTBWMOF-NNYUYHANSA-N |
| Final Isomeric SMILES | CC[C@H](C)[C@@H]1C[C@H](C)[C@H](CC)C1 |
| SMILES | CC[C@@H]([C@H]1C[C@H]([C@H](C1)C)CC)C |
| Gibbs energy | -462.225444 |
| Thermal correction to Energy | 0.24879 |
| Thermal correction to Enthalpy | 0.249734 |
| Thermal correction to Gibbs energy | 0.19867 |
