| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N1C=CC=C1C#N |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.04992 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.20394 |
| InChI | InChI=1/C9H19N3/c1-8-4-6-11(8)12-5-2-3-9(12)7-10/h8-9H,2-7,10H2,1H3/t8-,9+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.27604 |
| Input SMILES | CC1CCN1N1C=CC=C1C#N |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H19N3/c1-8-4-6-11(8)12-5-2-3-9(12)7-10/h8-9H,2-7,10H2,1H3/t8-,9+/m0/s1 |
| Total Energy | -510.265936 |
| Entropy | 1.580614D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.264992 |
| Standard InChI Key | InChIKey=BMBLPVQHCGCZQA-DTWKUNHWSA-N |
| Final Isomeric SMILES | C[C@H]1CCN1N2CCC[C@@H]2CN |
| SMILES | NC[C@H]1CCC[N@]1[N@]1CC[C@@H]1C |
| Gibbs energy | -510.312118 |
| Thermal correction to Energy | 0.214044 |
| Thermal correction to Enthalpy | 0.214988 |
| Thermal correction to Gibbs energy | 0.167862 |
