Molecule SMILES: C1CC(=O)NC(=C1)C=O
Rotational constants A, B, C (GHz): 2.72255, 1.35172, 0.92445
Dipole moment mu (Debye): 4.5009
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1200.0845
Zero-point vibrational energy (Hartree): 0.125464
Internal energy at 0 K (Hartree): -437.957084
Internal energy at 298.15 K (Hartree): -437.949246
Enthalpy at 298.15 K (Hartree): -437.948302
Free energy at 298.15 K (Hartree): -437.989768
Heat capacity at 298.15 K (cal/mol K): 29.291
Atomization energy at 0 K (kcal/mol): -1670.1290086981
Atomization energy at 298.15 K (kcal/mol): -1679.4312021141
Atomization enthalpy at 298.15 K (kcal/mol): -1688.321122117
Atomization free energy at 298.15 K (kcal/mol): -1560.8759267441