Molecule SMILES: CC(=O)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.29069, 1.58865, 1.32736
Dipole moment mu (Debye): 3.2894
Isotropic polarizability alpha (Bohr^3): 55.61
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 934.8025
Zero-point vibrational energy (Hartree): 0.092216
Internal energy at 0 K (Hartree): -435.790794
Internal energy at 298.15 K (Hartree): -435.781909
Enthalpy at 298.15 K (Hartree): -435.780965
Free energy at 298.15 K (Hartree): -435.825461
Heat capacity at 298.15 K (cal/mol K): 29.751
Atomization energy at 0 K (kcal/mol): -1333.2953551871
Atomization energy at 298.15 K (kcal/mol): -1339.27363343
Atomization enthalpy at 298.15 K (kcal/mol): -1346.385192927
Atomization free energy at 298.15 K (kcal/mol): -1247.5286800851