| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CC1=NN=C(C=C)C(C1)C#N |
| Molar mass | 159.07965 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.8314 |
| Number of basis functions | 198 |
| Zero Point Vibrational Energy | 0.176573 |
| InChI | InChI=1/C9H21N3/c1-3-8-5-7(6-10)9(4-2)12-11-8/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8-,9-/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -509.115857 |
| Input SMILES | C=CC1=NN=C(C=C)C(C1)C#N |
| Number of orbitals | 198 |
| Number of virtual orbitals | 156 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-8-5-7(6-10)9(4-2)12-11-8/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8-,9-/m0/s1 |
| Total Energy | -509.105135 |
| Entropy | 1.653262D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -509.10419 |
| Standard InChI Key | InChIKey=UJCPSDBUGXIIIP-CIUDSAMLSA-N |
| Final Isomeric SMILES | CC[C@H]1C[C@@H](CN)[C@H](CC)NN1 |
| SMILES | CC[C@@H]1NN[C@H]([C@@H](C1)CN)CC |
| Gibbs energy | -509.153482 |
| Thermal correction to Energy | 0.187296 |
| Thermal correction to Enthalpy | 0.18824 |
| Thermal correction to Gibbs energy | 0.138948 |
