| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1C2=NN=CC2C2NC12C#C |
| Molar mass | 157.064 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.92774 |
| Number of basis functions | 194 |
| Zero Point Vibrational Energy | 0.154097 |
| InChI | InChI=1/C9H17N3/c1-3-9-5(2)7-6(4-10-12-7)8(9)11-9/h5-8,10-12H,3-4H2,1-2H3/t5-,6-,7-,8-,9+/m1/s1 |
| Number of occupied orbitals | 41 |
| Energy at 0K | -507.874949 |
| Input SMILES | C=C1C2=NN=CC2C2NC12C#C |
| Number of orbitals | 194 |
| Number of virtual orbitals | 153 |
| Standard InChI | InChI=1S/C9H17N3/c1-3-9-5(2)7-6(4-10-12-7)8(9)11-9/h5-8,10-12H,3-4H2,1-2H3/t5-,6-,7-,8-,9+/m1/s1 |
| Total Energy | -507.866372 |
| Entropy | 1.456213D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -507.865428 |
| Standard InChI Key | InChIKey=VJDXGQGCHKOTFH-OKNNCHMLSA-N |
| Final Isomeric SMILES | CC[C@@]12N[C@@H]1[C@@H]3CNN[C@@H]3[C@H]2C |
| SMILES | CC[C@@]12N[C@@H]1[C@H]1[C@@H]([C@H]2C)NNC1 |
| Gibbs energy | -507.908845 |
| Thermal correction to Energy | 0.162674 |
| Thermal correction to Enthalpy | 0.163618 |
| Thermal correction to Gibbs energy | 0.120202 |
