| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CNC(=C)CCC1C#N |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.98163 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.22881 |
| InChI | InChI=1/C9H21N3/c1-7-3-4-9(5-10)8(2)12-6-11-7/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.456095 |
| Input SMILES | CC1N=CNC(=C)CCC1C#N |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H21N3/c1-7-3-4-9(5-10)8(2)12-6-11-7/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8+,9-/m0/s1 |
| Total Energy | -511.445172 |
| Entropy | 1.622841D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.444228 |
| Standard InChI Key | InChIKey=AIPRCOIQSUVCAG-YIZRAAEISA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@@H](CN)[C@@H](C)NCN1 |
| SMILES | NC[C@@H]1CC[C@H](C)NCN[C@@H]1C |
| Gibbs energy | -511.492613 |
| Thermal correction to Energy | 0.239733 |
| Thermal correction to Enthalpy | 0.240677 |
| Thermal correction to Gibbs energy | 0.192292 |
