| temp | 298.15 |
| method | RHF |
| smiles | c1cc(c(cc1F)C#CCO)C[NH+]2CCC(CC2)O |
| mol_mass | 264.13998 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.454 |
| basis_count | 323 |
| energy_zpve | 0.34785 |
| final_inchi | InChI=1/C15H19FNO2/c16-14-4-3-13(12(10-14)2-1-9-18)11-17-7-5-15(19)6-8-17/h3-4,10,15,17-19H,5-9,11H2 |
| num_occ_orb | 70 |
| energy_at_0k | -882.085657 |
| input_smiles | OCC#Cc1cc(F)ccc1C[NH+]1CCC(CC1)O |
| num_orbitals | 323 |
| num_virt_orb | 253 |
| final_std_inchi | InChI=1S/C15H19FNO2/c16-14-4-3-13(12(10-14)2-1-9-18)11-17-7-5-15(19)6-8-17/h3-4,10,15,17-19H,5-9,11H2 |
| energy_thermochem | -882.068617 |
| entropy_thermochem | 2.147409D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -882.067673 |
| final_std_inchi_key | InChIKey=XJQRTEQYDCRZEU-UHFFFAOYSA-N |
| final_isomeric_smiles | OCC#C[C]1[CH][C](F)[CH][CH][C]1C[NH]2CCC(O)CC2 |
| final_canonical_smiles | OCC#C[C]1[CH][C]([CH][CH][C]1C[NH]1CC[C@H](CC1)O)F |
| gibbs_energy_thermochem | -882.131698 |
| thermal_correction_to_energy | 0.36489 |
| thermal_correction_to_enthalpy | 0.365834 |
| thermal_correction_to_gibbs_energy | 0.301809 |
