| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2C(CC1N)C2(N)C(N)=N |
| Molar mass | 168.1375 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.95961 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.267805 |
| InChI | InChI=1/C8H18N4/c1-3-5(9)2-4-6(3)8(4,12)7(10)11/h3-7H,2,9-12H2,1H3/t3-,4-,5-,6+,8-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -529.732349 |
| Input SMILES | CC1C2C(CC1N)C2(N)C(N)=N |
| Number of orbitals | 212 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C8H18N4/c1-3-5(9)2-4-6(3)8(4,12)7(10)11/h3-7H,2,9-12H2,1H3/t3-,4-,5-,6+,8-/m1/s1 |
| Total Energy | -529.720814 |
| Entropy | 1.665974D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -529.71987 |
| Standard InChI Key | InChIKey=YYSNPWJWGDPMAM-HRJVDPJDSA-N |
| Final Isomeric SMILES | C[C@@H]1[C@H](N)C[C@@H]2[C@H]1[C@@]2(N)C(N)N |
| SMILES | N[C@@H]1C[C@@H]2[C@H]([C@@H]1C)[C@@]2(N)C(N)N |
| Gibbs energy | -529.769541 |
| Thermal correction to Energy | 0.279341 |
| Thermal correction to Enthalpy | 0.280285 |
| Thermal correction to Gibbs energy | 0.230613 |
