Molecule SMILES: CC1(C=O)C2COC12
Rotational constants A, B, C (GHz): 4.81382, 1.50842, 1.37903
Dipole moment mu (Debye): 2.9004
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 911.9872
Zero-point vibrational energy (Hartree): 0.129335
Internal energy at 0 K (Hartree): -383.704333
Internal energy at 298.15 K (Hartree): -383.696868
Enthalpy at 298.15 K (Hartree): -383.695923
Free energy at 298.15 K (Hartree): -383.735956
Heat capacity at 298.15 K (cal/mol K): 27.716
Atomization energy at 0 K (kcal/mol): -1563.9777037311
Atomization energy at 298.15 K (kcal/mol): -1573.513958004
Atomization enthalpy at 298.15 K (kcal/mol): -1582.403878007
Atomization free energy at 298.15 K (kcal/mol): -1456.808579166