| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NN=CC=CC=C1C#N |
| Molar mass | 159.07965 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.72747 |
| Number of basis functions | 198 |
| Zero Point Vibrational Energy | 0.177627 |
| InChI | InChI=1/C9H21N3/c1-2-9-8(7-10)5-3-4-6-11-12-9/h8-9,11-12H,2-7,10H2,1H3/t8-,9+/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -509.119444 |
| Input SMILES | CCC1=NN=CC=CC=C1C#N |
| Number of orbitals | 198 |
| Number of virtual orbitals | 156 |
| Standard InChI | InChI=1S/C9H21N3/c1-2-9-8(7-10)5-3-4-6-11-12-9/h8-9,11-12H,2-7,10H2,1H3/t8-,9+/m0/s1 |
| Total Energy | -509.109184 |
| Entropy | 1.585846D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -509.10824 |
| Standard InChI Key | InChIKey=KCZSFSMSINZWDH-DTWKUNHWSA-N |
| Final Isomeric SMILES | CC[C@H]1NNCCCC[C@H]1CN |
| SMILES | CC[C@H]1NNCCCC[C@H]1CN |
| Gibbs energy | -509.155522 |
| Thermal correction to Energy | 0.187887 |
| Thermal correction to Enthalpy | 0.188831 |
| Thermal correction to Gibbs energy | 0.141549 |
