| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC2(C)CNN(C=C)C2=N1 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.99686 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.216587 |
| InChI | InChI=1/C8H18N4/c1-4-12-7-8(3,5-9-12)11-6(2)10-7/h6-7,9-11H,4-5H2,1-3H3/t6-,7-,8+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.430164 |
| Input SMILES | CC1=NC2(C)CNN(C=C)C2=N1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H18N4/c1-4-12-7-8(3,5-9-12)11-6(2)10-7/h6-7,9-11H,4-5H2,1-3H3/t6-,7-,8+/m1/s1 |
| Total Energy | -527.419742 |
| Entropy | 1.581586D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.418798 |
| Standard InChI Key | InChIKey=AQZGLDFSQXPVNQ-PRJMDXOYSA-N |
| Final Isomeric SMILES | CCN1NC[C@]2(C)N[C@H](C)N[C@H]12 |
| SMILES | CCN1NC[C@]2([C@@H]1N[C@H](N2)C)C |
| Gibbs energy | -527.465953 |
| Thermal correction to Energy | 0.227009 |
| Thermal correction to Enthalpy | 0.227953 |
| Thermal correction to Gibbs energy | 0.180798 |
