| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CNC1(C)C1CC1C#N |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.54029 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.228549 |
| InChI | InChI=1/C9H19N3/c1-6-9(2,12-5-11-6)8-3-7(8)4-10/h6-8,11-12H,3-5,10H2,1-2H3/t6-,7+,8+,9+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.457864 |
| Input SMILES | CC1N=CNC1(C)C1CC1C#N |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H19N3/c1-6-9(2,12-5-11-6)8-3-7(8)4-10/h6-8,11-12H,3-5,10H2,1-2H3/t6-,7+,8+,9+/m1/s1 |
| Total Energy | -511.447192 |
| Entropy | 1.602683D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.446248 |
| Standard InChI Key | InChIKey=GWQJBMCNJFZYAA-XGEHTFHBSA-N |
| Final Isomeric SMILES | C[C@H]1NCN[C@]1(C)[C@H]2C[C@H]2CN |
| SMILES | C[C@@]1(NCN[C@@H]1C)[C@H]1C[C@H]1CN |
| Gibbs energy | -511.494032 |
| Thermal correction to Energy | 0.239221 |
| Thermal correction to Enthalpy | 0.240166 |
| Thermal correction to Gibbs energy | 0.192382 |
