| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1CCN(C=N)C=CC#CC1 |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.33727 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.216658 |
| InChI | InChI=1/C10H22N2/c1-10-5-3-2-4-7-12(9-11)8-6-10/h10H,2-9,11H2,1H3/t10-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.208188 |
| Input SMILES | C=C1CCN(C=N)C=CC#CC1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H22N2/c1-10-5-3-2-4-7-12(9-11)8-6-10/h10H,2-9,11H2,1H3/t10-/m1/s1 |
| Total Energy | -494.197708 |
| Entropy | 1.604461D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.196764 |
| Standard InChI Key | InChIKey=KHUALIJIQUCLGK-SNVBAGLBSA-N |
| Final Isomeric SMILES | C[C@@H]1CCCCCN(CN)CC1 |
| SMILES | NCN1CCCCC[C@H](CC1)C |
| Gibbs energy | -494.244601 |
| Thermal correction to Energy | 0.227138 |
| Thermal correction to Enthalpy | 0.228082 |
| Thermal correction to Gibbs energy | 0.180245 |
