| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1CNCC2=C1CC(C2)C#N |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.06434 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.219136 |
| InChI | InChI=1/C10H20N2/c1-7-5-12-6-9-2-8(4-11)3-10(7)9/h7-10,12H,2-6,11H2,1H3/t7-,8+,9-,10+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.311159 |
| Input SMILES | C=C1CNCC2=C1CC(C2)C#N |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H20N2/c1-7-5-12-6-9-2-8(4-11)3-10(7)9/h7-10,12H,2-6,11H2,1H3/t7-,8+,9-,10+/m0/s1 |
| Total Energy | -494.3014 |
| Entropy | 1.561597D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.300455 |
| Standard InChI Key | InChIKey=BURYNYMKNYDXDB-QCLAVDOMSA-N |
| Final Isomeric SMILES | C[C@H]1CNC[C@@H]2C[C@@H](CN)C[C@H]12 |
| SMILES | NC[C@H]1C[C@H]2[C@@H](C1)CNC[C@@H]2C |
| Gibbs energy | -494.347014 |
| Thermal correction to Energy | 0.228896 |
| Thermal correction to Enthalpy | 0.22984 |
| Thermal correction to Gibbs energy | 0.183281 |
