| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N1N1C=NC2C(N)C12 |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.33674 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.241587 |
| InChI | InChI=1/C8H16N4/c1-4-5(2)12(4)11-3-10-7-6(9)8(7)11/h4-8,10H,3,9H2,1-2H3/t4-,5+,6-,7+,8-,12-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.498502 |
| Input SMILES | CC1C(C)N1N1C=NC2C(N)C12 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H16N4/c1-4-5(2)12(4)11-3-10-7-6(9)8(7)11/h4-8,10H,3,9H2,1-2H3/t4-,5+,6-,7+,8-,12-/m1/s1 |
| Total Energy | -528.487653 |
| Entropy | 1.617072D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.486708 |
| Standard InChI Key | InChIKey=FWZZQYGGTIWBSD-ZLANLCNSSA-N |
| Final Isomeric SMILES | C[C@H]1[C@@H](C)N1N2CN[C@H]3[C@@H](N)[C@@H]23 |
| SMILES | N[C@@H]1[C@H]2[C@@H]1[N@](CN2)[N@@]1[C@@H]([C@@H]1C)C |
| Gibbs energy | -528.534921 |
| Thermal correction to Energy | 0.252436 |
| Thermal correction to Enthalpy | 0.253381 |
| Thermal correction to Gibbs energy | 0.205168 |
