Molecule SMILES: CC(=O)N(CC=O)C=O
Rotational constants A, B, C (GHz): 1.99809, 1.38448, 0.86381
Dipole moment mu (Debye): 4.3782
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1285.9298
Zero-point vibrational energy (Hartree): 0.121318
Internal energy at 0 K (Hartree): -475.083067
Internal energy at 298.15 K (Hartree): -475.073606
Enthalpy at 298.15 K (Hartree): -475.072662
Free energy at 298.15 K (Hartree): -475.11822
Heat capacity at 298.15 K (cal/mol K): 32.511
Atomization energy at 0 K (kcal/mol): -1612.5086222821
Atomization energy at 298.15 K (kcal/mol): -1620.791741082
Atomization enthalpy at 298.15 K (kcal/mol): -1629.681661085
Atomization free energy at 298.15 K (kcal/mol): -1504.548836377