Molecule SMILES: CC1=C(NC(=O)C1)C=O
Rotational constants A, B, C (GHz): 2.24214, 1.46315, 0.89513
Dipole moment mu (Debye): 4.3457
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 1234.1919
Zero-point vibrational energy (Hartree): 0.123404
Internal energy at 0 K (Hartree): -437.955994
Internal energy at 298.15 K (Hartree): -437.947464
Enthalpy at 298.15 K (Hartree): -437.94652
Free energy at 298.15 K (Hartree): -437.989317
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -1669.445023888
Atomization energy at 298.15 K (kcal/mol): -1678.3129810761
Atomization enthalpy at 298.15 K (kcal/mol): -1687.202901079
Atomization free energy at 298.15 K (kcal/mol): -1560.592920185