| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2C(C#N)C3CC3C2=NN1 |
| Molar mass | 159.07965 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.69429 |
| Number of basis functions | 198 |
| Zero Point Vibrational Energy | 0.180638 |
| InChI | InChI=1/C9H17N3/c1-4-8-7(3-10)5-2-6(5)9(8)12-11-4/h4-9,11-12H,2-3,10H2,1H3/t4-,5+,6-,7+,8-,9-/m1/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -509.153722 |
| Input SMILES | CC1=C2C(C#N)C3CC3C2=NN1 |
| Number of orbitals | 198 |
| Number of virtual orbitals | 156 |
| Standard InChI | InChI=1S/C9H17N3/c1-4-8-7(3-10)5-2-6(5)9(8)12-11-4/h4-9,11-12H,2-3,10H2,1H3/t4-,5+,6-,7+,8-,9-/m1/s1 |
| Total Energy | -509.144273 |
| Entropy | 1.539862D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -509.143329 |
| Standard InChI Key | InChIKey=PFQIOLYRXQXIBL-LTUMISQWSA-N |
| Final Isomeric SMILES | C[C@H]1NN[C@@H]2[C@@H]3C[C@@H]3[C@H](CN)[C@@H]12 |
| SMILES | NC[C@H]1[C@H]2C[C@H]2[C@@H]2[C@@H]1[C@@H](C)NN2 |
| Gibbs energy | -509.18924 |
| Thermal correction to Energy | 0.190087 |
| Thermal correction to Enthalpy | 0.191031 |
| Thermal correction to Gibbs energy | 0.14512 |
