Molecule SMILES: C(CC(=O)NC=O)C=O
Rotational constants A, B, C (GHz): 7.10463, 0.58161, 0.54868
Dipole moment mu (Debye): 4.713
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1877.401
Zero-point vibrational energy (Hartree): 0.12126
Internal energy at 0 K (Hartree): -475.078801
Internal energy at 298.15 K (Hartree): -475.069023
Enthalpy at 298.15 K (Hartree): -475.068079
Free energy at 298.15 K (Hartree): -475.115767
Heat capacity at 298.15 K (cal/mol K): 32.242
Atomization energy at 0 K (kcal/mol): -1609.8316688881
Atomization energy at 298.15 K (kcal/mol): -1617.915867335
Atomization enthalpy at 298.15 K (kcal/mol): -1626.805787338
Atomization free energy at 298.15 K (kcal/mol): -1503.0095568001