| temp | 298.15 |
| method | RHF |
| smiles | C=C1N=CNC1C=C1CCC=C1 |
| mol_mass | 160.10005 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.76203 |
| basis_count | 204 |
| energy_zpve | 0.217187 |
| final_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 |
| num_occ_orb | 43 |
| energy_at_0k | -494.285464 |
| input_smiles | C=C1N=CNC1C=C1CCC=C1 |
| num_orbitals | 204 |
| num_virt_orb | 161 |
| final_std_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 |
| energy_thermochem | -494.275387 |
| entropy_thermochem | 1.625725D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -494.274443 |
| final_std_inchi_key | InChIKey=RHUQQBUOYODPAL-SCZZXKLOSA-N |
| final_isomeric_smiles | C[C@H]1NCN[C@H]1CC2CCCC2 |
| final_canonical_smiles | C[C@H]1NCN[C@H]1CC1CCCC1 |
| gibbs_energy_thermochem | -494.322914 |
| thermal_correction_to_energy | 0.227264 |
| thermal_correction_to_enthalpy | 0.228208 |
| thermal_correction_to_gibbs_energy | 0.179737 |
