| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CCN1N=C)C1CC1C#N |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.96341 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.226702 |
| InChI | InChI=1/C9H19N3/c1-9(3-4-12(9)11-2)8-5-7(8)6-10/h7-8,11H,3-6,10H2,1-2H3/t7-,8-,9-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.382833 |
| Input SMILES | CC1(CCN1N=C)C1CC1C#N |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H19N3/c1-9(3-4-12(9)11-2)8-5-7(8)6-10/h7-8,11H,3-6,10H2,1-2H3/t7-,8-,9-/m0/s1 |
| Total Energy | -511.371833 |
| Entropy | 1.642663D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.370888 |
| Standard InChI Key | InChIKey=WUBPQIRSYDFXOL-CIUDSAMLSA-N |
| Final Isomeric SMILES | CNN1CC[C@@]1(C)[C@H]2C[C@H]2CN |
| SMILES | NC[C@@H]1C[C@@H]1[C@]1(C)CCN1NC |
| Gibbs energy | -511.419864 |
| Thermal correction to Energy | 0.237702 |
| Thermal correction to Enthalpy | 0.238646 |
| Thermal correction to Gibbs energy | 0.18967 |
