Molecule SMILES: C1C=C(CC1=O)NC=O
Rotational constants A, B, C (GHz): 3.54087, 1.06472, 0.82683
Dipole moment mu (Debye): 5.1186
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1307.6665
Zero-point vibrational energy (Hartree): 0.124144
Internal energy at 0 K (Hartree): -437.9465
Internal energy at 298.15 K (Hartree): -437.93827
Enthalpy at 298.15 K (Hartree): -437.937325
Free energy at 298.15 K (Hartree): -437.980357
Heat capacity at 298.15 K (cal/mol K): 29.983
Atomization energy at 0 K (kcal/mol): -1663.4874534421
Atomization energy at 298.15 K (kcal/mol): -1672.54366333
Atomization enthalpy at 298.15 K (kcal/mol): -1681.432955824
Atomization free energy at 298.15 K (kcal/mol): -1554.9704395451