| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(C=C1C#C)=C(C)C#C |
| Molar mass | 156.0939 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.12119 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.211439 |
| 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-/m1/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -461.046939 |
| Input SMILES | CC1CC(C=C1C#C)=C(C)C#C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 162 |
| 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-/m1/s1 |
| Total Energy | -461.035124 |
| Entropy | 1.721885D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -461.03418 |
| Standard InChI Key | InChIKey=LCDQLYNXTBWMOF-NOOOWODRSA-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 | -461.085518 |
| Thermal correction to Energy | 0.223254 |
| Thermal correction to Enthalpy | 0.224199 |
| Thermal correction to Gibbs energy | 0.17286 |
