| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N1NC1=NCCN1C |
| Molar mass | 168.1375 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.89565 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.26497 |
| InChI | InChI=1/C8H18N4/c1-6-7(2)12(6)10-8-9-4-5-11(8)3/h6-10H,4-5H2,1-3H3/t6-,7+,8-,12?/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -529.685233 |
| Input SMILES | CC1C(C)N1NC1=NCCN1C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C8H18N4/c1-6-7(2)12(6)10-8-9-4-5-11(8)3/h6-10H,4-5H2,1-3H3/t6-,7+,8-,12?/m0/s1 |
| Total Energy | -529.673048 |
| Entropy | 1.749455D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -529.672104 |
| Standard InChI Key | InChIKey=FNPBYWLYFBMOIE-QQIVLSGASA-N |
| Final Isomeric SMILES | C[C@@H]1[C@H](C)N1N[C@@H]2NCCN2C |
| SMILES | CN1CCN[C@H]1NN1[C@H]([C@H]1C)C |
| Gibbs energy | -529.724264 |
| Thermal correction to Energy | 0.277154 |
| Thermal correction to Enthalpy | 0.278098 |
| Thermal correction to Gibbs energy | 0.225938 |
