| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CCN1N1N=CC=N1)C=C |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.73348 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.216252 |
| InChI | InChI=1/C8H18N4/c1-3-8(2)4-7-11(8)12-9-5-6-10-12/h9-10H,3-7H2,1-2H3/t8-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.373749 |
| Input SMILES | CC1(CCN1N1N=CC=N1)C=C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H18N4/c1-3-8(2)4-7-11(8)12-9-5-6-10-12/h9-10H,3-7H2,1-2H3/t8-/m1/s1 |
| Total Energy | -527.363634 |
| Entropy | 1.588294D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.36269 |
| Standard InChI Key | InChIKey=HSIPPNKGXYQVFS-MRVPVSSYSA-N |
| Final Isomeric SMILES | CC[C@]1(C)CCN1N2NCCN2 |
| SMILES | CC[C@]1(C)CC[N@@]1N1NCCN1 |
| Gibbs energy | -527.410045 |
| Thermal correction to Energy | 0.226367 |
| Thermal correction to Enthalpy | 0.227311 |
| Thermal correction to Gibbs energy | 0.179956 |
