| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N=C1CCCCC1 |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.35497 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.2919 |
| InChI | InChI=1/C10H20N2/c1-9-7-8-12(9)11-10-5-3-2-4-6-10/h9-11H,2-8H2,1H3/t9-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.702506 |
| Input SMILES | CC1CCN1N=C1CCCCC1 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H20N2/c1-9-7-8-12(9)11-10-5-3-2-4-6-10/h9-11H,2-8H2,1H3/t9-/m0/s1 |
| Total Energy | -497.691473 |
| Entropy | 1.656515D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.690529 |
| Standard InChI Key | InChIKey=LWJNDSNEHAVZJV-VIFPVBQESA-N |
| Final Isomeric SMILES | C[C@H]1CCN1NC2CCCCC2 |
| SMILES | C[C@H]1CCN1NC1CCCCC1 |
| Gibbs energy | -497.739918 |
| Thermal correction to Energy | 0.302933 |
| Thermal correction to Enthalpy | 0.303877 |
| Thermal correction to Gibbs energy | 0.254488 |
