| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C1(CCC1)C=C(C)C#C |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.54244 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.286121 |
| InChI | InChI=1/C12H24/c1-5-11(4)9-12(10(2)3)7-6-8-12/h10-11H,5-9H2,1-4H3/t11-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.496293 |
| Input SMILES | CC(C)C1(CCC1)C=C(C)C#C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H24/c1-5-11(4)9-12(10(2)3)7-6-8-12/h10-11H,5-9H2,1-4H3/t11-/m1/s1 |
| Total Energy | -464.483486 |
| Entropy | 1.757672D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.482542 |
| Standard InChI Key | InChIKey=CYDIIIIQBCEBRF-LLVKDONJSA-N |
| Final Isomeric SMILES | CC[C@@H](C)CC1(CCC1)C(C)C |
| SMILES | CC[C@H](CC1(CCC1)C(C)C)C |
| Gibbs energy | -464.534947 |
| Thermal correction to Energy | 0.298929 |
| Thermal correction to Enthalpy | 0.299873 |
| Thermal correction to Gibbs energy | 0.247467 |
