Molecule SMILES: CC(O)C1CC(C)(O)C1
Rotational constants A, B, C (GHz): 3.25176, 0.86781, 0.82491
Dipole moment mu (Debye): 2.0658
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1530.8272
Zero-point vibrational energy (Hartree): 0.203022
Internal energy at 0 K (Hartree): -425.423327
Internal energy at 298.15 K (Hartree): -425.41283
Enthalpy at 298.15 K (Hartree): -425.411886
Free energy at 298.15 K (Hartree): -425.458485
Heat capacity at 298.15 K (cal/mol K): 39.94
Atomization energy at 0 K (kcal/mol): -2110.276998987
Atomization energy at 298.15 K (kcal/mol): -2124.131142689
Atomization enthalpy at 298.15 K (kcal/mol): -2137.172034727
Atomization free energy at 298.15 K (kcal/mol): -1956.0861150161