| temp | 298.15 |
| method | RHF |
| smiles | CC1(N)C(N)C1C=C1CC=CC1 |
| mol_mass | 164.13135 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 13.22245 |
| basis_count | 212 |
| energy_zpve | 0.265144 |
| final_inchi | InChI=1/C10H20N2/c1-10(12)8(9(10)11)6-7-4-2-3-5-7/h7-9H,2-6,11-12H2,1H3/t8-,9+,10+/m1/s1 |
| num_occ_orb | 45 |
| energy_at_0k | -496.542864 |
| input_smiles | CC1(N)C(N)C1C=C1CC=CC1 |
| num_orbitals | 212 |
| num_virt_orb | 167 |
| final_std_inchi | InChI=1S/C10H20N2/c1-10(12)8(9(10)11)6-7-4-2-3-5-7/h7-9H,2-6,11-12H2,1H3/t8-,9+,10+/m1/s1 |
| energy_thermochem | -496.530936 |
| entropy_thermochem | 1.732953D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -496.529992 |
| final_std_inchi_key | InChIKey=PLNDGHCMXIRCEM-UTLUCORTSA-N |
| final_isomeric_smiles | C[C@@]1(N)[C@@H](N)[C@H]1CC2CCCC2 |
| final_canonical_smiles | N[C@H]1[C@H]([C@]1(C)N)CC1CCCC1 |
| gibbs_energy_thermochem | -496.58166 |
| thermal_correction_to_energy | 0.277073 |
| thermal_correction_to_enthalpy | 0.278017 |
| thermal_correction_to_gibbs_energy | 0.226348 |
