Molecule SMILES: COC12C3NC(C13)C2=O
Rotational constants A, B, C (GHz): 2.66871, 1.69371, 1.28427
Dipole moment mu (Debye): 3.5474
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1000.7622
Zero-point vibrational energy (Hartree): 0.123652
Internal energy at 0 K (Hartree): -437.803805
Internal energy at 298.15 K (Hartree): -437.795988
Enthalpy at 298.15 K (Hartree): -437.795043
Free energy at 298.15 K (Hartree): -437.836579
Heat capacity at 298.15 K (cal/mol K): 29.143
Atomization energy at 0 K (kcal/mol): -1573.9450566871
Atomization energy at 298.15 K (kcal/mol): -1583.260427792
Atomization enthalpy at 298.15 K (kcal/mol): -1592.149720286
Atomization free energy at 298.15 K (kcal/mol): -1464.748450543