Molecule SMILES: C(COC=O)C(=O)N
Rotational constants A, B, C (GHz): 7.39, 0.76195, 0.71987
Dipole moment mu (Debye): 4.7049
Isotropic polarizability alpha (Bohr^3): 59.68
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1469.6899
Zero-point vibrational energy (Hartree): 0.116784
Internal energy at 0 K (Hartree): -436.992034
Internal energy at 298.15 K (Hartree): -436.982784
Enthalpy at 298.15 K (Hartree): -436.98184
Free energy at 298.15 K (Hartree): -437.028458
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -1459.232646433
Atomization energy at 298.15 K (kcal/mol): -1466.758989379
Atomization enthalpy at 298.15 K (kcal/mol): -1475.056540886
Atomization free energy at 298.15 K (kcal/mol): -1361.197542872