| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC2C(N1)C21CCNC1=N |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.78463 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.218637 |
| InChI | InChI=1/C8H16N4/c1-4-11-5-6(12-4)8(5)2-3-10-7(8)9/h4-7,10-12H,2-3,9H2,1H3/t4-,5-,6+,7-,8+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.463942 |
| Input SMILES | CC1=NC2C(N1)C21CCNC1=N |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H16N4/c1-4-11-5-6(12-4)8(5)2-3-10-7(8)9/h4-7,10-12H,2-3,9H2,1H3/t4-,5-,6+,7-,8+/m1/s1 |
| Total Energy | -527.454005 |
| Entropy | 1.557236D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.453061 |
| Standard InChI Key | InChIKey=LHDBEVMKUKAYEE-CBQIKETKSA-N |
| Final Isomeric SMILES | C[C@@H]1N[C@@H]2[C@H](N1)[C@]23CCN[C@H]3N |
| SMILES | C[C@@H]1N[C@@H]2[C@H](N1)[C@@]12CCN[C@H]1N |
| Gibbs energy | -527.49949 |
| Thermal correction to Energy | 0.228575 |
| Thermal correction to Enthalpy | 0.229519 |
| Thermal correction to Gibbs energy | 0.183089 |
