Molecule SMILES: C(CC(=O)C(=O)N)C=O
Rotational constants A, B, C (GHz): 4.42816, 0.68886, 0.60801
Dipole moment mu (Debye): 3.772
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1714.519
Zero-point vibrational energy (Hartree): 0.121008
Internal energy at 0 K (Hartree): -475.081934
Internal energy at 298.15 K (Hartree): -475.072004
Enthalpy at 298.15 K (Hartree): -475.07106
Free energy at 298.15 K (Hartree): -475.11883
Heat capacity at 298.15 K (cal/mol K): 33.583
Atomization energy at 0 K (kcal/mol): -1611.797654585
Atomization energy at 298.15 K (kcal/mol): -1619.786471664
Atomization enthalpy at 298.15 K (kcal/mol): -1628.676391667
Atomization free energy at 298.15 K (kcal/mol): -1504.931616867