Molecule SMILES: OCC12C3CN(C13)C2=O
Rotational constants A, B, C (GHz): 2.75195, 1.5843, 1.2446
Dipole moment mu (Debye): 3.0161
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1015.5282
Zero-point vibrational energy (Hartree): 0.124395
Internal energy at 0 K (Hartree): -437.823964
Internal energy at 298.15 K (Hartree): -437.816216
Enthalpy at 298.15 K (Hartree): -437.815272
Free energy at 298.15 K (Hartree): -437.856956
Heat capacity at 298.15 K (cal/mol K): 28.882
Atomization energy at 0 K (kcal/mol): -1586.595010618
Atomization energy at 298.15 K (kcal/mol): -1595.9536798441
Atomization enthalpy at 298.15 K (kcal/mol): -1604.843599847
Atomization free energy at 298.15 K (kcal/mol): -1477.535201436