Molecule SMILES: C(C(C=O)C=O)C(=O)N
Rotational constants A, B, C (GHz): 2.29653, 1.02594, 0.81074
Dipole moment mu (Debye): 4.4024
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1395.1061
Zero-point vibrational energy (Hartree): 0.120426
Internal energy at 0 K (Hartree): -475.073049
Internal energy at 298.15 K (Hartree): -475.063044
Enthalpy at 298.15 K (Hartree): -475.062099
Free energy at 298.15 K (Hartree): -475.110308
Heat capacity at 298.15 K (cal/mol K): 33.644
Atomization energy at 0 K (kcal/mol): -1606.2222371201
Atomization energy at 298.15 K (kcal/mol): -1614.1639910241
Atomization enthalpy at 298.15 K (kcal/mol): -1623.053283518
Atomization free energy at 298.15 K (kcal/mol): -1499.583985169