| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN2N=C(C#C)C(=C)C2=N1 |
| Molar mass | 159.07965 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.23738 |
| Number of basis functions | 198 |
| Zero Point Vibrational Energy | 0.178166 |
| InChI | InChI=1/C9H19N3/c1-4-8-7(3)9-10-6(2)5-12(9)11-8/h6-11H,4-5H2,1-3H3/t6-,7+,8-,9-/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -509.083837 |
| Input SMILES | CC1CN2N=C(C#C)C(=C)C2=N1 |
| Number of orbitals | 198 |
| Number of virtual orbitals | 156 |
| Standard InChI | InChI=1S/C9H19N3/c1-4-8-7(3)9-10-6(2)5-12(9)11-8/h6-11H,4-5H2,1-3H3/t6-,7+,8-,9-/m0/s1 |
| Total Energy | -509.074094 |
| Entropy | 1.542479D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -509.07315 |
| Standard InChI Key | InChIKey=VGAWOIRDCUQNPV-KZVJFYERSA-N |
| Final Isomeric SMILES | CC[C@@H]1NN2C[C@H](C)N[C@@H]2[C@@H]1C |
| SMILES | CC[C@@H]1N[N@]2[C@@H]([C@@H]1C)N[C@H](C2)C |
| Gibbs energy | -509.119139 |
| Thermal correction to Energy | 0.18791 |
| Thermal correction to Enthalpy | 0.188854 |
| Thermal correction to Gibbs energy | 0.142864 |
