| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CC1=NN=CCC(C=C1)C#N |
| Molar mass | 159.07965 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.06135 |
| Number of basis functions | 198 |
| Zero Point Vibrational Energy | 0.178408 |
| InChI | InChI=1/C9H21N3/c1-2-9-4-3-8(7-10)5-6-11-12-9/h8-9,11-12H,2-7,10H2,1H3/t8-,9+/m1/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -509.107588 |
| Input SMILES | C=CC1=NN=CCC(C=C1)C#N |
| Number of orbitals | 198 |
| Number of virtual orbitals | 156 |
| Standard InChI | InChI=1S/C9H21N3/c1-2-9-4-3-8(7-10)5-6-11-12-9/h8-9,11-12H,2-7,10H2,1H3/t8-,9+/m1/s1 |
| Total Energy | -509.097598 |
| Entropy | 1.578702D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -509.096653 |
| Standard InChI Key | InChIKey=WYBINIWIPYPWKX-BDAKNGLRSA-N |
| Final Isomeric SMILES | CC[C@H]1CC[C@@H](CN)CCNN1 |
| SMILES | NC[C@H]1CCNN[C@H](CC1)CC |
| Gibbs energy | -509.143722 |
| Thermal correction to Energy | 0.188398 |
| Thermal correction to Enthalpy | 0.189342 |
| Thermal correction to Gibbs energy | 0.142274 |
