| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CC1=NNC(C=C)(C=C1)C#N |
| Molar mass | 159.07965 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.93508 |
| Number of basis functions | 198 |
| Zero Point Vibrational Energy | 0.176904 |
| InChI | InChI=1/C9H21N3/c1-3-8-5-6-9(4-2,7-10)12-11-8/h8,11-12H,3-7,10H2,1-2H3/t8-,9-/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -509.100094 |
| Input SMILES | C=CC1=NNC(C=C)(C=C1)C#N |
| Number of orbitals | 198 |
| Number of virtual orbitals | 156 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-8-5-6-9(4-2,7-10)12-11-8/h8,11-12H,3-7,10H2,1-2H3/t8-,9-/m0/s1 |
| Total Energy | -509.089523 |
| Entropy | 1.624585D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -509.088579 |
| Standard InChI Key | InChIKey=ADQZYOGUPMHJNV-IUCAKERBSA-N |
| Final Isomeric SMILES | CC[C@H]1CC[C@@](CC)(CN)NN1 |
| SMILES | CC[C@H]1CC[C@@](NN1)(CC)CN |
| Gibbs energy | -509.137016 |
| Thermal correction to Energy | 0.187475 |
| Thermal correction to Enthalpy | 0.188419 |
| Thermal correction to Gibbs energy | 0.139982 |
