| temp | 298.15 |
| method | RHF |
| smiles | CC1CCN1N=CCCC(C)=C |
| mol_mass | 166.147 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 13.72259 |
| basis_count | 216 |
| energy_zpve | 0.286856 |
| final_inchi | InChI=1/C10H22N2/c1-9(2)5-4-7-11-12-8-6-10(12)3/h9-11H,4-8H2,1-3H3/t10-/m0/s1 |
| num_occ_orb | 46 |
| energy_at_0k | -497.680288 |
| input_smiles | CC1CCN1N=CCCC(C)=C |
| num_orbitals | 216 |
| num_virt_orb | 170 |
| final_std_inchi | InChI=1S/C10H22N2/c1-9(2)5-4-7-11-12-8-6-10(12)3/h9-11H,4-8H2,1-3H3/t10-/m0/s1 |
| energy_thermochem | -497.667263 |
| entropy_thermochem | 1.853530D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -497.666319 |
| final_std_inchi_key | InChIKey=FITGMJDIBLXCIA-JTQLQIEISA-N |
| final_isomeric_smiles | CC(C)CCCNN1CC[C@@H]1C |
| final_canonical_smiles | CC(CCCNN1CC[C@@H]1C)C |
| gibbs_energy_thermochem | -497.721582 |
| thermal_correction_to_energy | 0.299881 |
| thermal_correction_to_enthalpy | 0.300825 |
| thermal_correction_to_gibbs_energy | 0.245563 |
