| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C#CC1=NNCC(C=CC1)C#N |
| Molar mass | 159.07965 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.5302 |
| Number of basis functions | 198 |
| Zero Point Vibrational Energy | 0.179353 |
| InChI | InChI=1/C9H21N3/c1-2-9-5-3-4-8(6-10)7-11-12-9/h8-9,11-12H,2-7,10H2,1H3/t8-,9+/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -509.066525 |
| Input SMILES | C#CC1=NNCC(C=CC1)C#N |
| Number of orbitals | 198 |
| Number of virtual orbitals | 156 |
| Standard InChI | InChI=1S/C9H21N3/c1-2-9-5-3-4-8(6-10)7-11-12-9/h8-9,11-12H,2-7,10H2,1H3/t8-,9+/m0/s1 |
| Total Energy | -509.056488 |
| Entropy | 1.568405D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -509.055544 |
| Standard InChI Key | InChIKey=KYIJKZRZVWYMRX-DTWKUNHWSA-N |
| Final Isomeric SMILES | CC[C@@H]1CCC[C@@H](CN)CNN1 |
| SMILES | NC[C@@H]1CCC[C@H](NNC1)CC |
| Gibbs energy | -509.102306 |
| Thermal correction to Energy | 0.189391 |
| Thermal correction to Enthalpy | 0.190335 |
| Thermal correction to Gibbs energy | 0.143573 |
