| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1C=CN(C=N)C=CCC#C1 |
| Molar mass | 158.0844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.67794 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.190814 |
| 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 | 42 |
| Energy at 0K | -493.047704 |
| Input SMILES | C=C1C=CN(C=N)C=CCC#C1 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 158 |
| 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 | -493.037469 |
| Entropy | 1.591850D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -493.036525 |
| Standard InChI Key | InChIKey=KHUALIJIQUCLGK-SNVBAGLBSA-N |
| Final Isomeric SMILES | C[C@@H]1CCCCCN(CN)CC1 |
| SMILES | NCN1CCCCC[C@H](CC1)C |
| Gibbs energy | -493.083986 |
| Thermal correction to Energy | 0.20105 |
| Thermal correction to Enthalpy | 0.201994 |
| Thermal correction to Gibbs energy | 0.154532 |
