Molecule SMILES: C1=CC(=O)NC(=O)C1=O
Rotational constants A, B, C (GHz): 3.08806, 1.50666, 1.01261
Dipole moment mu (Debye): 2.7945
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.1299
HOMO-LUMO gap (Hartree): 0.1434
Electronic spatial extent r2 (Bohr^2): 1044.8281
Zero-point vibrational energy (Hartree): 0.078729
Internal energy at 0 K (Hartree): -472.707137
Internal energy at 298.15 K (Hartree): -472.70007
Enthalpy at 298.15 K (Hartree): -472.699126
Free energy at 298.15 K (Hartree): -472.739151
Heat capacity at 298.15 K (cal/mol K): 25.893
Atomization energy at 0 K (kcal/mol): -1377.29440374
Atomization energy at 298.15 K (kcal/mol): -1383.52556811
Atomization enthalpy at 298.15 K (kcal/mol): -1390.043504093
Atomization free energy at 298.15 K (kcal/mol): -1294.106790628