| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(C=C)C=C(NNC=N)N1 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.52801 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.215271 |
| InChI | InChI=1/C8H20N4/c1-3-7-4-8(11-6(7)2)12-10-5-9/h6-8,10-12H,3-5,9H2,1-2H3/t6-,7-,8-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.426535 |
| Input SMILES | CC1=C(C=C)C=C(NNC=N)N1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H20N4/c1-3-7-4-8(11-6(7)2)12-10-5-9/h6-8,10-12H,3-5,9H2,1-2H3/t6-,7-,8-/m1/s1 |
| Total Energy | -527.414643 |
| Entropy | 1.742244D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.413699 |
| Standard InChI Key | InChIKey=DKMFTXZMHJLCQB-BWZBUEFSSA-N |
| Final Isomeric SMILES | CC[C@@H]1C[C@@H](NNCN)N[C@@H]1C |
| SMILES | NCNN[C@@H]1C[C@H]([C@H](N1)C)CC |
| Gibbs energy | -527.465644 |
| Thermal correction to Energy | 0.227162 |
| Thermal correction to Enthalpy | 0.228106 |
| Thermal correction to Gibbs energy | 0.176161 |
