Molecule SMILES: COC12CN3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.77652, 1.75128, 1.31353
Dipole moment mu (Debye): 1.6778
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 974.0184
Zero-point vibrational energy (Hartree): 0.123412
Internal energy at 0 K (Hartree): -437.813751
Internal energy at 298.15 K (Hartree): -437.805994
Enthalpy at 298.15 K (Hartree): -437.80505
Free energy at 298.15 K (Hartree): -437.84623
Heat capacity at 298.15 K (cal/mol K): 28.945
Atomization energy at 0 K (kcal/mol): -1580.1862612011
Atomization energy at 298.15 K (kcal/mol): -1589.539282846
Atomization enthalpy at 298.15 K (kcal/mol): -1598.429202849
Atomization free energy at 298.15 K (kcal/mol): -1470.804539902