| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)C2CCNN=C(CN)C12 |
| Molar mass | 168.1375 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.85783 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.268545 |
| InChI | InChI=1/C8H18N4/c1-8(10)5-2-3-11-12-6(4-9)7(5)8/h5-7,11-12H,2-4,9-10H2,1H3/t5-,6+,7-,8+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -529.6865 |
| Input SMILES | CC1(N)C2CCNN=C(CN)C12 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C8H18N4/c1-8(10)5-2-3-11-12-6(4-9)7(5)8/h5-7,11-12H,2-4,9-10H2,1H3/t5-,6+,7-,8+/m0/s1 |
| Total Energy | -529.675013 |
| Entropy | 1.652188D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -529.674069 |
| Standard InChI Key | InChIKey=RKFBKKVZNDSEGP-FKSUSPILSA-N |
| Final Isomeric SMILES | C[C@@]1(N)[C@H]2CCNN[C@H](CN)[C@@H]12 |
| SMILES | NC[C@H]1NNCC[C@H]2[C@@H]1[C@]2(C)N |
| Gibbs energy | -529.723329 |
| Thermal correction to Energy | 0.280032 |
| Thermal correction to Enthalpy | 0.280976 |
| Thermal correction to Gibbs energy | 0.231716 |
