Molecule SMILES: C1=CC(=O)NC1=O
Rotational constants A, B, C (GHz): 6.83336, 2.35653, 1.75225
Dipole moment mu (Debye): 1.4624
Isotropic polarizability alpha (Bohr^3): 50.36
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0965
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 633.9726
Zero-point vibrational energy (Hartree): 0.068352
Internal energy at 0 K (Hartree): -359.388326
Internal energy at 298.15 K (Hartree): -359.382918
Enthalpy at 298.15 K (Hartree): -359.381974
Free energy at 298.15 K (Hartree): -359.417566
Heat capacity at 298.15 K (cal/mol K): 19.81
Atomization energy at 0 K (kcal/mol): -1121.6095866
Atomization energy at 298.15 K (kcal/mol): -1127.104055404
Atomization enthalpy at 298.15 K (kcal/mol): -1132.437254395
Atomization free energy at 298.15 K (kcal/mol): -1055.191524004