Molecule SMILES: CC(=O)C(CC#N)C=O
Rotational constants A, B, C (GHz): 2.48937, 1.10681, 0.84175
Dipole moment mu (Debye): 2.9331
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1333.4842
Zero-point vibrational energy (Hartree): 0.12046
Internal energy at 0 K (Hartree): -437.928142
Internal energy at 298.15 K (Hartree): -437.918267
Enthalpy at 298.15 K (Hartree): -437.917323
Free energy at 298.15 K (Hartree): -437.964156
Heat capacity at 298.15 K (cal/mol K): 33.346
Atomization energy at 0 K (kcal/mol): -1651.9676432201
Atomization energy at 298.15 K (kcal/mol): -1659.991600803
Atomization enthalpy at 298.15 K (kcal/mol): -1668.881520806
Atomization free energy at 298.15 K (kcal/mol): -1544.8041662361