| temp | 298.15 |
| method | RHF |
| smiles | Cc1cc(c(c(c1NC(=O)C)C)[N+](=O)[O-])C(C)(C)C |
| mol_mass | 264.14739 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 12.03387 |
| basis_count | 325 |
| energy_zpve | 0.35031 |
| final_inchi | InChI=1/C14H20N2O3/c1-8-7-11(14(4,5)6)13(16(18)19)9(2)12(8)15-10(3)17/h7H,1-6H3,(H,15,17)/f/h15H |
| num_occ_orb | 71 |
| energy_at_0k | -874.827831 |
| input_smiles | CC(=O)Nc1c(C)cc(c(c1C)[N+](=O)[O-])C(C)(C)C |
| num_orbitals | 325 |
| num_virt_orb | 254 |
| final_std_inchi | InChI=1S/C14H20N2O3/c1-8-7-11(14(4,5)6)13(16(18)19)9(2)12(8)15-10(3)17/h7H,1-6H3,(H,15,17) |
| energy_thermochem | -874.809198 |
| entropy_thermochem | 2.211370D-04 |
| num_imaginary_freq | 1 |
| enthalpy_thermochem | -874.808253 |
| final_std_inchi_key | InChIKey=LSQABBJARYIYBX-UHFFFAOYSA-N |
| final_isomeric_smiles | C[C]1[CH][C]([C]([C](C)[C]1NC(C)=O)N([O])[O])C(C)(C)C |
| final_canonical_smiles | CC(=O)N[C]1[C]([CH][C]([C]([C]1C)[N]([O])[O])C(C)(C)C)C |
| gibbs_energy_thermochem | -874.874185 |
| thermal_correction_to_energy | 0.368944 |
| thermal_correction_to_enthalpy | 0.369888 |
| thermal_correction_to_gibbs_energy | 0.303956 |
