| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NN=CC(=C)C(=C1)C#N |
| Molar mass | 159.07965 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.18052 |
| Number of basis functions | 198 |
| Zero Point Vibrational Energy | 0.176938 |
| InChI | InChI=1/C9H21N3/c1-3-9-4-8(5-10)7(2)6-11-12-9/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8-,9+/m1/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -509.11722 |
| Input SMILES | CCC1=NN=CC(=C)C(=C1)C#N |
| Number of orbitals | 198 |
| Number of virtual orbitals | 156 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-9-4-8(5-10)7(2)6-11-12-9/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8-,9+/m1/s1 |
| Total Energy | -509.106751 |
| Entropy | 1.611504D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -509.105807 |
| Standard InChI Key | InChIKey=BPUAPLZDZVFZGT-HLTSFMKQSA-N |
| Final Isomeric SMILES | CC[C@H]1C[C@H](CN)[C@H](C)CNN1 |
| SMILES | CC[C@@H]1NNC[C@H]([C@H](C1)CN)C |
| Gibbs energy | -509.153854 |
| Thermal correction to Energy | 0.187407 |
| Thermal correction to Enthalpy | 0.188351 |
| Thermal correction to Gibbs energy | 0.140304 |
