| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C#CC1=NN=C(CCC=C1)C#N |
| Molar mass | 157.064 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.1623 |
| Number of basis functions | 194 |
| Zero Point Vibrational Energy | 0.152699 |
| InChI | InChI=1/C9H21N3/c1-2-8-5-3-4-6-9(7-10)12-11-8/h8-9,11-12H,2-7,10H2,1H3/t8-,9-/m0/s1 |
| Number of occupied orbitals | 41 |
| Energy at 0K | -507.922519 |
| Input SMILES | C#CC1=NN=C(CCC=C1)C#N |
| Number of orbitals | 194 |
| Number of virtual orbitals | 153 |
| Standard InChI | InChI=1S/C9H21N3/c1-2-8-5-3-4-6-9(7-10)12-11-8/h8-9,11-12H,2-7,10H2,1H3/t8-,9-/m0/s1 |
| Total Energy | -507.912814 |
| Entropy | 1.543485D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -507.91187 |
| Standard InChI Key | InChIKey=NAXVVIFPBHGYGV-IUCAKERBSA-N |
| Final Isomeric SMILES | CC[C@H]1CCCC[C@@H](CN)NN1 |
| SMILES | CC[C@H]1CCCC[C@H](NN1)CN |
| Gibbs energy | -507.957889 |
| Thermal correction to Energy | 0.162404 |
| Thermal correction to Enthalpy | 0.163348 |
| Thermal correction to Gibbs energy | 0.117329 |
