Molecule SMILES: CC1=C(C(=O)NC1)C=O
Rotational constants A, B, C (GHz): 2.23326, 1.66581, 0.96554
Dipole moment mu (Debye): 5.2816
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0733
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 1158.6681
Zero-point vibrational energy (Hartree): 0.123552
Internal energy at 0 K (Hartree): -437.956133
Internal energy at 298.15 K (Hartree): -437.947283
Enthalpy at 298.15 K (Hartree): -437.946339
Free energy at 298.15 K (Hartree): -437.990132
Heat capacity at 298.15 K (cal/mol K): 31.115
Atomization energy at 0 K (kcal/mol): -1669.5322476391
Atomization energy at 298.15 K (kcal/mol): -1678.1994019471
Atomization enthalpy at 298.15 K (kcal/mol): -1687.0893219501
Atomization free energy at 298.15 K (kcal/mol): -1561.10434002