| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CN1N1C(N)=CC=C1N |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.92122 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.239401 |
| InChI | InChI=1/C8H18N4/c1-8(2)5-11(8)12-6(9)3-4-7(12)10/h6-7H,3-5,9-10H2,1-2H3/t6-,7+,11-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.538535 |
| Input SMILES | CC1(C)CN1N1C(N)=CC=C1N |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H18N4/c1-8(2)5-11(8)12-6(9)3-4-7(12)10/h6-7H,3-5,9-10H2,1-2H3/t6-,7+,11-/m1/s1 |
| Total Energy | -528.526744 |
| Entropy | 1.671575D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.5258 |
| Standard InChI Key | InChIKey=LQVRVRURCRIZAY-PTZCXBDSSA-N |
| Final Isomeric SMILES | CC1(C)CN1N2[C@H](N)CC[C@@H]2N |
| SMILES | N[C@@H]1CC[C@@H]([N@]1[N@@]1CC1(C)C)N |
| Gibbs energy | -528.575638 |
| Thermal correction to Energy | 0.251192 |
| Thermal correction to Enthalpy | 0.252136 |
| Thermal correction to Gibbs energy | 0.202298 |
