| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC2(C)C=NN=CNCC12 |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.31687 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.242299 |
| InChI | InChI=1/C8H18N4/c1-6-7-3-9-5-11-10-4-8(7,2)12-6/h6-7,9-12H,3-5H2,1-2H3/t6-,7-,8+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.515723 |
| Input SMILES | CC1NC2(C)C=NN=CNCC12 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H18N4/c1-6-7-3-9-5-11-10-4-8(7,2)12-6/h6-7,9-12H,3-5H2,1-2H3/t6-,7-,8+/m1/s1 |
| Total Energy | -528.505577 |
| Entropy | 1.536106D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.504633 |
| Standard InChI Key | InChIKey=DCBHAQCDCSJLKV-PRJMDXOYSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@@]2(C)CNNCNC[C@H]12 |
| SMILES | C[C@H]1N[C@@]2([C@@H]1CNCNNC2)C |
| Gibbs energy | -528.550432 |
| Thermal correction to Energy | 0.252444 |
| Thermal correction to Enthalpy | 0.253389 |
| Thermal correction to Gibbs energy | 0.207589 |
