Molecule SMILES: CC1=CC(=O)C(=O)NC1
Rotational constants A, B, C (GHz): 2.9918, 1.35838, 0.94507
Dipole moment mu (Debye): 7.2393
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1191.1215
Zero-point vibrational energy (Hartree): 0.124641
Internal energy at 0 K (Hartree): -437.949779
Internal energy at 298.15 K (Hartree): -437.941387
Enthalpy at 298.15 K (Hartree): -437.940442
Free energy at 298.15 K (Hartree): -437.983257
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1665.5450554531
Atomization energy at 298.15 K (kcal/mol): -1674.4996088831
Atomization enthalpy at 298.15 K (kcal/mol): -1683.3889013771
Atomization free energy at 298.15 K (kcal/mol): -1556.790215645