Molecule SMILES: CC(=O)C(=O)NCC=O
Rotational constants A, B, C (GHz): 4.17601, 0.7464, 0.66848
Dipole moment mu (Debye): 1.994
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0743
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1621.8758
Zero-point vibrational energy (Hartree): 0.120746
Internal energy at 0 K (Hartree): -475.078881
Internal energy at 298.15 K (Hartree): -475.068914
Enthalpy at 298.15 K (Hartree): -475.067969
Free energy at 298.15 K (Hartree): -475.11567
Heat capacity at 298.15 K (cal/mol K): 33.276
Atomization energy at 0 K (kcal/mol): -1609.8818696081
Atomization energy at 298.15 K (kcal/mol): -1617.8474688541
Atomization enthalpy at 298.15 K (kcal/mol): -1626.7367613481
Atomization free energy at 298.15 K (kcal/mol): -1502.9486884271