| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2C(=NN1)C1CC2(N)CN1 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.56259 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.220784 |
| InChI | InChI=1/C8H16N4/c1-4-6-7(12-11-4)5-2-8(6,9)3-10-5/h4-7,10-12H,2-3,9H2,1H3/t4-,5+,6+,7+,8-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.432898 |
| Input SMILES | CC1=C2C(=NN1)C1CC2(N)CN1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H16N4/c1-4-6-7(12-11-4)5-2-8(6,9)3-10-5/h4-7,10-12H,2-3,9H2,1H3/t4-,5+,6+,7+,8-/m0/s1 |
| Total Energy | -527.423442 |
| Entropy | 1.507463D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.422498 |
| Standard InChI Key | InChIKey=LOKMOLAMSNUVSD-WCMLQCRESA-N |
| Final Isomeric SMILES | C[C@@H]1NN[C@@H]2[C@H]3C[C@](N)(CN3)[C@H]12 |
| SMILES | C[C@@H]1NN[C@H]2[C@@H]1[C@@]1(N)CN[C@@H]2C1 |
| Gibbs energy | -527.467443 |
| Thermal correction to Energy | 0.23024 |
| Thermal correction to Enthalpy | 0.231184 |
| Thermal correction to Gibbs energy | 0.18624 |
