| temp | 298.15 |
| method | RHF |
| smiles | CC1N=C(NC1=C)C1=CCC=C1 |
| mol_mass | 160.10005 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.12501 |
| basis_count | 204 |
| energy_zpve | 0.215269 |
| final_inchi | InChI=1/C10H20N2/c1-7-8(2)12-10(11-7)9-5-3-4-6-9/h7-12H,3-6H2,1-2H3/t7-,8+,10+ |
| num_occ_orb | 43 |
| energy_at_0k | -494.297264 |
| input_smiles | CC1N=C(NC1=C)C1=CCC=C1 |
| num_orbitals | 204 |
| num_virt_orb | 161 |
| final_std_inchi | InChI=1S/C10H20N2/c1-7-8(2)12-10(11-7)9-5-3-4-6-9/h7-12H,3-6H2,1-2H3/t7-,8+,10+ |
| energy_thermochem | -494.286995 |
| entropy_thermochem | 1.603086D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -494.286051 |
| final_std_inchi_key | InChIKey=HCLFQNKQKKREAE-MBTKJCJQSA-N |
| final_isomeric_smiles | C[C@@H]1N[C@H](N[C@@H]1C)C2CCCC2 |
| final_canonical_smiles | C[C@@H]1N[C@H](N[C@@H]1C)C1CCCC1 |
| gibbs_energy_thermochem | -494.333847 |
| thermal_correction_to_energy | 0.225537 |
| thermal_correction_to_enthalpy | 0.226482 |
| thermal_correction_to_gibbs_energy | 0.178686 |
