| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2C3CN3C(C#C)C2=NN1 |
| Molar mass | 159.07965 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.27687 |
| Number of basis functions | 198 |
| Zero Point Vibrational Energy | 0.179635 |
| InChI | InChI=1/C9H17N3/c1-3-6-9-8(5(2)10-11-9)7-4-12(6)7/h5-11H,3-4H2,1-2H3/t5-,6-,7+,8-,9-,12-/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -509.062596 |
| Input SMILES | CC1=C2C3CN3C(C#C)C2=NN1 |
| Number of orbitals | 198 |
| Number of virtual orbitals | 156 |
| Standard InChI | InChI=1S/C9H17N3/c1-3-6-9-8(5(2)10-11-9)7-4-12(6)7/h5-11H,3-4H2,1-2H3/t5-,6-,7+,8-,9-,12-/m0/s1 |
| Total Energy | -509.053071 |
| Entropy | 1.540231D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -509.052127 |
| Standard InChI Key | InChIKey=MBECUAMMGOUNCY-GIBGDGMKSA-N |
| Final Isomeric SMILES | CC[C@H]1[C@@H]2NN[C@@H](C)[C@H]2[C@H]3CN13 |
| SMILES | CC[C@H]1[C@@H]2NN[C@H]([C@H]2[C@@H]2[N@]1C2)C |
| Gibbs energy | -509.098049 |
| Thermal correction to Energy | 0.18916 |
| Thermal correction to Enthalpy | 0.190104 |
| Thermal correction to Gibbs energy | 0.144182 |
