Molecule SMILES: CC(=O)C1OC1CCO
Rotational constants A, B, C (GHz): 3.2547, 0.81904, 0.73808
Dipole moment mu (Debye): 3.2397
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1582.7839
Zero-point vibrational energy (Hartree): 0.156004
Internal energy at 0 K (Hartree): -460.152808
Internal energy at 298.15 K (Hartree): -460.142631
Enthalpy at 298.15 K (Hartree): -460.141687
Free energy at 298.15 K (Hartree): -460.189165
Heat capacity at 298.15 K (cal/mol K): 35.429
Atomization energy at 0 K (kcal/mol): -1804.5332788811
Atomization energy at 298.15 K (kcal/mol): -1815.033386978
Atomization enthalpy at 298.15 K (kcal/mol): -1825.702294996
Atomization free energy at 298.15 K (kcal/mol): -1677.580678073