| temp | 298.15 |
| method | RHF |
| smiles | CC1(C)CN1N=CCCC1CC1 |
| mol_mass | 166.147 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 14.33457 |
| basis_count | 216 |
| energy_zpve | 0.286483 |
| final_inchi | InChI=1/C10H20N2/c1-10(2)8-12(10)11-7-3-4-9-5-6-9/h9,11H,3-8H2,1-2H3 |
| num_occ_orb | 46 |
| energy_at_0k | -497.659243 |
| input_smiles | CC1(C)CN1N=CCCC1CC1 |
| num_orbitals | 216 |
| num_virt_orb | 170 |
| final_std_inchi | InChI=1S/C10H20N2/c1-10(2)8-12(10)11-7-3-4-9-5-6-9/h9,11H,3-8H2,1-2H3 |
| energy_thermochem | -497.646344 |
| entropy_thermochem | 1.840416D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -497.6454 |
| final_std_inchi_key | InChIKey=YAZDVVNFFXSXSC-UHFFFAOYSA-N |
| final_isomeric_smiles | CC1(C)CN1NCCCC2CC2 |
| final_canonical_smiles | CC1(C)CN1NCCCC1CC1 |
| gibbs_energy_thermochem | -497.700272 |
| thermal_correction_to_energy | 0.299383 |
| thermal_correction_to_enthalpy | 0.300327 |
| thermal_correction_to_gibbs_energy | 0.245455 |
