| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN=CN(CC=C)C1C |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.6747 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.290338 |
| InChI | InChI=1/C10H22N2/c1-4-7-12-8-11-6-5-9(2)10(12)3/h9-11H,4-8H2,1-3H3/t9-,10-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.715381 |
| Input SMILES | CC1CCN=CN(CC=C)C1C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H22N2/c1-4-7-12-8-11-6-5-9(2)10(12)3/h9-11H,4-8H2,1-3H3/t9-,10-/m0/s1 |
| Total Energy | -497.703368 |
| Entropy | 1.707530D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.702424 |
| Standard InChI Key | InChIKey=VJFDMMXYIYERSO-UWVGGRQHSA-N |
| Final Isomeric SMILES | CCCN1CNCC[C@H](C)[C@@H]1C |
| SMILES | CCCN1CNCC[C@@H]([C@@H]1C)C |
| Gibbs energy | -497.753334 |
| Thermal correction to Energy | 0.302351 |
| Thermal correction to Enthalpy | 0.303296 |
| Thermal correction to Gibbs energy | 0.252385 |
