| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N1N1CC(N)CC1=N |
| Molar mass | 168.1375 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.73402 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.266439 |
| InChI | InChI=1/C8H18N4/c1-5-6(2)12(5)11-4-7(9)3-8(11)10/h5-8H,3-4,9-10H2,1-2H3/t5-,6+,7-,8+,12-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -529.688632 |
| Input SMILES | CC1C(C)N1N1CC(N)CC1=N |
| Number of orbitals | 212 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C8H18N4/c1-5-6(2)12(5)11-4-7(9)3-8(11)10/h5-8H,3-4,9-10H2,1-2H3/t5-,6+,7-,8+,12-/m0/s1 |
| Total Energy | -529.677074 |
| Entropy | 1.667852D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -529.67613 |
| Standard InChI Key | InChIKey=OIHUSUINFGLZDV-XTKNIRHUSA-N |
| Final Isomeric SMILES | C[C@H]1[C@@H](C)N1N2C[C@@H](N)C[C@@H]2N |
| SMILES | N[C@H]1C[C@@H]([N@@](C1)[N@@]1[C@@H]([C@@H]1C)C)N |
| Gibbs energy | -529.725857 |
| Thermal correction to Energy | 0.277998 |
| Thermal correction to Enthalpy | 0.278942 |
| Thermal correction to Gibbs energy | 0.229214 |
