| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C#C)C2CC(=CNC12)C#N |
| Molar mass | 158.0844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.46516 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.190471 |
| InChI | InChI=1/C10H20N2/c1-3-10(2)8-4-7(5-11)6-12-9(8)10/h7-9,12H,3-6,11H2,1-2H3/t7-,8+,9-,10-/m1/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -493.097439 |
| Input SMILES | CC1(C#C)C2CC(=CNC12)C#N |
| Number of orbitals | 200 |
| Number of virtual orbitals | 158 |
| Standard InChI | InChI=1S/C10H20N2/c1-3-10(2)8-4-7(5-11)6-12-9(8)10/h7-9,12H,3-6,11H2,1-2H3/t7-,8+,9-,10-/m1/s1 |
| Total Energy | -493.086921 |
| Entropy | 1.591280D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -493.085977 |
| Standard InChI Key | InChIKey=LZMIBZAXVPGOBV-UTINFBMNSA-N |
| Final Isomeric SMILES | CC[C@]1(C)[C@H]2C[C@H](CN)CN[C@@H]12 |
| SMILES | NC[C@@H]1CN[C@@H]2[C@H](C1)[C@@]2(C)CC |
| Gibbs energy | -493.133421 |
| Thermal correction to Energy | 0.200988 |
| Thermal correction to Enthalpy | 0.201933 |
| Thermal correction to Gibbs energy | 0.154489 |
