| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1N=CNC(=N)NCC1C#C |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.27606 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.192189 |
| InChI | InChI=1/C8H20N4/c1-3-7-4-10-8(9)12-5-11-6(7)2/h6-8,10-12H,3-5,9H2,1-2H3/t6-,7-,8+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.243349 |
| Input SMILES | C=C1N=CNC(=N)NCC1C#C |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H20N4/c1-3-7-4-10-8(9)12-5-11-6(7)2/h6-8,10-12H,3-5,9H2,1-2H3/t6-,7-,8+/m1/s1 |
| Total Energy | -526.233133 |
| Entropy | 1.583968D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.232189 |
| Standard InChI Key | InChIKey=RPWQQRIIPBSRJN-PRJMDXOYSA-N |
| Final Isomeric SMILES | CC[C@@H]1CN[C@H](N)NCN[C@@H]1C |
| SMILES | CC[C@@H]1CN[C@H](N)NCN[C@@H]1C |
| Gibbs energy | -526.279415 |
| Thermal correction to Energy | 0.202406 |
| Thermal correction to Enthalpy | 0.20335 |
| Thermal correction to Gibbs energy | 0.156123 |
