| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CN1N1C=CN=CC1=N |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.55167 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.215454 |
| InChI | InChI=1/C8H18N4/c1-8(2)6-12(8)11-4-3-10-5-7(11)9/h7,10H,3-6,9H2,1-2H3/t7-,12+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.392753 |
| Input SMILES | CC1(C)CN1N1C=CN=CC1=N |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H18N4/c1-8(2)6-12(8)11-4-3-10-5-7(11)9/h7,10H,3-6,9H2,1-2H3/t7-,12+/m0/s1 |
| Total Energy | -527.382422 |
| Entropy | 1.578534D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.381478 |
| Standard InChI Key | InChIKey=YEOAOAXQALPSFH-JVXZTZIISA-N |
| Final Isomeric SMILES | CC1(C)CN1N2CCNC[C@H]2N |
| SMILES | N[C@@H]1CNCC[N@]1[N@@]1CC1(C)C |
| Gibbs energy | -527.428542 |
| Thermal correction to Energy | 0.225785 |
| Thermal correction to Enthalpy | 0.226729 |
| Thermal correction to Gibbs energy | 0.179665 |
