| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=CN=CNC(C#C)C1N |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.86081 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.22977 |
| InChI | InChI=1/C9H21N3/c1-3-8-9(10)7(2)4-5-11-6-12-8/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8-,9-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.366921 |
| Input SMILES | CC1C=CN=CNC(C#C)C1N |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-8-9(10)7(2)4-5-11-6-12-8/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8-,9-/m0/s1 |
| Total Energy | -511.355929 |
| Entropy | 1.620292D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.354985 |
| Standard InChI Key | InChIKey=WKXRAUFUBRDTQD-CIUDSAMLSA-N |
| Final Isomeric SMILES | CC[C@@H]1NCNCC[C@H](C)[C@@H]1N |
| SMILES | CC[C@@H]1NCNCC[C@@H]([C@@H]1N)C |
| Gibbs energy | -511.403294 |
| Thermal correction to Energy | 0.240762 |
| Thermal correction to Enthalpy | 0.241706 |
| Thermal correction to Gibbs energy | 0.193397 |
