| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NN=CCCC(C1)C#N |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.17157 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.228516 |
| InChI | InChI=1/C9H21N3/c1-2-9-6-8(7-10)4-3-5-11-12-9/h8-9,11-12H,2-7,10H2,1H3/t8-,9+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.435087 |
| Input SMILES | CCC1=NN=CCCC(C1)C#N |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H21N3/c1-2-9-6-8(7-10)4-3-5-11-12-9/h8-9,11-12H,2-7,10H2,1H3/t8-,9+/m0/s1 |
| Total Energy | -511.424093 |
| Entropy | 1.645816D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.423149 |
| Standard InChI Key | InChIKey=LZBFHZBAENYABB-DTWKUNHWSA-N |
| Final Isomeric SMILES | CC[C@@H]1C[C@@H](CN)CCCNN1 |
| SMILES | CC[C@H]1NNCCC[C@@H](C1)CN |
| Gibbs energy | -511.472219 |
| Thermal correction to Energy | 0.239511 |
| Thermal correction to Enthalpy | 0.240455 |
| Thermal correction to Gibbs energy | 0.191385 |
