| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CN1N1C=NC(=N1)C#C |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.99306 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.189169 |
| InChI | InChI=1/C8H18N4/c1-4-7-9-6-12(10-7)11-5-8(11,2)3/h7,9-10H,4-6H2,1-3H3/t7-,11-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.215261 |
| Input SMILES | CC1(C)CN1N1C=NC(=N1)C#C |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H18N4/c1-4-7-9-6-12(10-7)11-5-8(11,2)3/h7,9-10H,4-6H2,1-3H3/t7-,11-/m1/s1 |
| Total Energy | -526.204779 |
| Entropy | 1.609291D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.203835 |
| Standard InChI Key | InChIKey=WMDXIFQACQDJOJ-RDDDGLTNSA-N |
| Final Isomeric SMILES | CC[C@@H]1NCN(N1)N2CC2(C)C |
| SMILES | CC[C@@H]1NC[N@@](N1)[N@@]1CC1(C)C |
| Gibbs energy | -526.251816 |
| Thermal correction to Energy | 0.199651 |
| Thermal correction to Enthalpy | 0.200595 |
| Thermal correction to Gibbs energy | 0.152614 |
