| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N1N=C1CC=CN1N |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.78789 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.239104 |
| InChI | InChI=1/C8H18N4/c1-6-7(2)12(6)10-8-4-3-5-11(8)9/h6-8,10H,3-5,9H2,1-2H3/t6-,7+,8-,12?/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.502978 |
| Input SMILES | CC1C(C)N1N=C1CC=CN1N |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H18N4/c1-6-7(2)12(6)10-8-4-3-5-11(8)9/h6-8,10H,3-5,9H2,1-2H3/t6-,7+,8-,12?/m0/s1 |
| Total Energy | -528.491169 |
| Entropy | 1.706322D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.490225 |
| Standard InChI Key | InChIKey=IFEDFSZIOAZEDE-QQIVLSGASA-N |
| Final Isomeric SMILES | C[C@@H]1[C@H](C)N1N[C@@H]2CCCN2N |
| SMILES | NN1CCC[C@H]1NN1[C@H]([C@H]1C)C |
| Gibbs energy | -528.541099 |
| Thermal correction to Energy | 0.250912 |
| Thermal correction to Enthalpy | 0.251856 |
| Thermal correction to Gibbs energy | 0.200982 |
