| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1N=CNC1C=C1CCC=C1 |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.76203 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.217187 |
| InChI | InChI=1/C10H20N2/c1-8-10(12-7-11-8)6-9-4-2-3-5-9/h8-12H,2-7H2,1H3/t8-,10+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.285464 |
| Input SMILES | C=C1N=CNC1C=C1CCC=C1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H20N2/c1-8-10(12-7-11-8)6-9-4-2-3-5-9/h8-12H,2-7H2,1H3/t8-,10+/m1/s1 |
| Total Energy | -494.275387 |
| Entropy | 1.625725D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.274443 |
| Standard InChI Key | InChIKey=RHUQQBUOYODPAL-SCZZXKLOSA-N |
| Final Isomeric SMILES | C[C@H]1NCN[C@H]1CC2CCCC2 |
| SMILES | C[C@H]1NCN[C@H]1CC1CCCC1 |
| Gibbs energy | -494.322914 |
| Thermal correction to Energy | 0.227264 |
| Thermal correction to Enthalpy | 0.228208 |
| Thermal correction to Gibbs energy | 0.179737 |
