| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C#CC1=NN=CC=CC=C1C#N |
| Molar mass | 155.04835 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.5691 |
| Number of basis functions | 190 |
| Zero Point Vibrational Energy | 0.127329 |
| InChI | InChI=1/C9H21N3/c1-2-9-8(7-10)5-3-4-6-11-12-9/h8-9,11-12H,2-7,10H2,1H3/t8-,9+/m0/s1 |
| Number of occupied orbitals | 40 |
| Energy at 0K | -506.761318 |
| Input SMILES | C#CC1=NN=CC=CC=C1C#N |
| Number of orbitals | 190 |
| Number of virtual orbitals | 150 |
| Standard InChI | InChI=1S/C9H21N3/c1-2-9-8(7-10)5-3-4-6-11-12-9/h8-9,11-12H,2-7,10H2,1H3/t8-,9+/m0/s1 |
| Total Energy | -506.751955 |
| Entropy | 1.517022D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -506.751011 |
| Standard InChI Key | InChIKey=KCZSFSMSINZWDH-DTWKUNHWSA-N |
| Final Isomeric SMILES | CC[C@H]1NNCCCC[C@H]1CN |
| SMILES | CC[C@H]1NNCCCC[C@H]1CN |
| Gibbs energy | -506.796241 |
| Thermal correction to Energy | 0.136692 |
| Thermal correction to Enthalpy | 0.137637 |
| Thermal correction to Gibbs energy | 0.092406 |
