Molecule SMILES: COC1(CNC1=O)C=O
Rotational constants A, B, C (GHz): 2.23095, 1.48672, 1.2893
Dipole moment mu (Debye): 3.6571
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1059.7696
Zero-point vibrational energy (Hartree): 0.12202
Internal energy at 0 K (Hartree): -475.02837
Internal energy at 298.15 K (Hartree): -475.019208
Enthalpy at 298.15 K (Hartree): -475.018263
Free energy at 298.15 K (Hartree): -475.062584
Heat capacity at 298.15 K (cal/mol K): 31.955
Atomization energy at 0 K (kcal/mol): -1578.185762509
Atomization energy at 298.15 K (kcal/mol): -1586.6565065
Atomization enthalpy at 298.15 K (kcal/mol): -1595.545798994
Atomization free energy at 298.15 K (kcal/mol): -1469.6367456531