| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N1N1C=CCC1=NN |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.56013 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.239577 |
| InChI | InChI=1/C8H18N4/c1-6-7(2)12(6)11-5-3-4-8(11)10-9/h6-8,10H,3-5,9H2,1-2H3/t6-,7+,8-,12-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.494908 |
| Input SMILES | CC1C(C)N1N1C=CCC1=NN |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H18N4/c1-6-7(2)12(6)11-5-3-4-8(11)10-9/h6-8,10H,3-5,9H2,1-2H3/t6-,7+,8-,12-/m0/s1 |
| Total Energy | -528.483191 |
| Entropy | 1.686835D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.482247 |
| Standard InChI Key | InChIKey=DVJGBLZJWIFFIK-MEUQOTJWSA-N |
| Final Isomeric SMILES | C[C@H]1[C@@H](C)N1N2CCC[C@H]2NN |
| SMILES | NN[C@@H]1CCC[N@@]1[N@@]1[C@@H]([C@@H]1C)C |
| Gibbs energy | -528.53254 |
| Thermal correction to Energy | 0.251294 |
| Thermal correction to Enthalpy | 0.252238 |
| Thermal correction to Gibbs energy | 0.201945 |
