Molecule SMILES: CC1=CC(C=O)C(=O)N1
Rotational constants A, B, C (GHz): 2.36883, 1.42778, 0.95969
Dipole moment mu (Debye): 3.8734
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1200.5332
Zero-point vibrational energy (Hartree): 0.122902
Internal energy at 0 K (Hartree): -437.946694
Internal energy at 298.15 K (Hartree): -437.938002
Enthalpy at 298.15 K (Hartree): -437.937058
Free energy at 298.15 K (Hartree): -437.980549
Heat capacity at 298.15 K (cal/mol K): 31.258
Atomization energy at 0 K (kcal/mol): -1663.6091901881
Atomization energy at 298.15 K (kcal/mol): -1672.375490918
Atomization enthalpy at 298.15 K (kcal/mol): -1681.265410921
Atomization free energy at 298.15 K (kcal/mol): -1555.090921273