Molecule SMILES: CC1OC(C=C1)C(C)=O
Rotational constants A, B, C (GHz): 3.75419, 1.07414, 0.97012
Dipole moment mu (Debye): 3.0366
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1296.073
Zero-point vibrational energy (Hartree): 0.156965
Internal energy at 0 K (Hartree): -423.051503
Internal energy at 298.15 K (Hartree): -423.042169
Enthalpy at 298.15 K (Hartree): -423.041224
Free energy at 298.15 K (Hartree): -423.086365
Heat capacity at 298.15 K (cal/mol K): 33.718
Atomization energy at 0 K (kcal/mol): -1877.6393323991
Atomization energy at 298.15 K (kcal/mol): -1888.6690580921
Atomization enthalpy at 298.15 K (kcal/mol): -1899.337338601
Atomization free energy at 298.15 K (kcal/mol): -1750.0046293081