| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(C=NN1)N1CC1C1CN1 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.04177 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.217263 |
| InChI | InChI=1/C8H16N4/c1-5-7(3-10-11-5)12-4-8(12)6-2-9-6/h5-11H,2-4H2,1H3/t5-,6-,7+,8+,12-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.379402 |
| Input SMILES | CC1=C(C=NN1)N1CC1C1CN1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H16N4/c1-5-7(3-10-11-5)12-4-8(12)6-2-9-6/h5-11H,2-4H2,1H3/t5-,6-,7+,8+,12-/m1/s1 |
| Total Energy | -527.368821 |
| Entropy | 1.665739D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.367876 |
| Standard InChI Key | InChIKey=AFBXVIXXEXELSO-UPIAJVPPSA-N |
| Final Isomeric SMILES | C[C@H]1NNC[C@@H]1N2C[C@H]2[C@H]3CN3 |
| SMILES | C[C@H]1NNC[C@@H]1[N@]1C[C@H]1[C@H]1CN1 |
| Gibbs energy | -527.41754 |
| Thermal correction to Energy | 0.227844 |
| Thermal correction to Enthalpy | 0.228789 |
| Thermal correction to Gibbs energy | 0.179125 |
