| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2N(C=C(C)N=C2N)N=C1 |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.94868 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.192509 |
| InChI | InChI=1/C8H18N4/c1-5-3-10-12-4-6(2)11-8(9)7(5)12/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6-,7-,8+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.349723 |
| Input SMILES | CC1=C2N(C=C(C)N=C2N)N=C1 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H18N4/c1-5-3-10-12-4-6(2)11-8(9)7(5)12/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6-,7-,8+/m0/s1 |
| Total Energy | -526.339835 |
| Entropy | 1.536475D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.33889 |
| Standard InChI Key | InChIKey=IIWICUHSUILXOJ-DKXJUACHSA-N |
| Final Isomeric SMILES | C[C@H]1CN2NC[C@H](C)[C@H]2[C@H](N)N1 |
| SMILES | C[C@@H]1N[C@@H](N)[C@H]2[N@](C1)NC[C@@H]2C |
| Gibbs energy | -526.3847 |
| Thermal correction to Energy | 0.202397 |
| Thermal correction to Enthalpy | 0.203342 |
| Thermal correction to Gibbs energy | 0.157532 |
