Molecule SMILES: CC(=O)NC(=O)C=O
Rotational constants A, B, C (GHz): 3.71739, 1.39273, 1.01959
Dipole moment mu (Debye): 3.6107
Isotropic polarizability alpha (Bohr^3): 57.59
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0989
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1067.138
Zero-point vibrational energy (Hartree): 0.093009
Internal energy at 0 K (Hartree): -435.798704
Internal energy at 298.15 K (Hartree): -435.790302
Enthalpy at 298.15 K (Hartree): -435.789357
Free energy at 298.15 K (Hartree): -435.832631
Heat capacity at 298.15 K (cal/mol K): 27.898
Atomization energy at 0 K (kcal/mol): -1338.258951377
Atomization energy at 298.15 K (kcal/mol): -1344.540316467
Atomization enthalpy at 298.15 K (kcal/mol): -1351.651248455
Atomization free energy at 298.15 K (kcal/mol): -1252.027919615