Molecule SMILES: CC(=O)C(C)(O)CO
Rotational constants A, B, C (GHz): 3.05036, 1.50556, 1.38164
Dipole moment mu (Debye): 2.3844
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 996.73
Zero-point vibrational energy (Hartree): 0.149752
Internal energy at 0 K (Hartree): -422.09479
Internal energy at 298.15 K (Hartree): -422.084963
Enthalpy at 298.15 K (Hartree): -422.084019
Free energy at 298.15 K (Hartree): -422.129519
Heat capacity at 298.15 K (cal/mol K): 35.16
Atomization energy at 0 K (kcal/mol): -1671.9745126671
Atomization energy at 298.15 K (kcal/mol): -1681.805068661
Atomization enthalpy at 298.15 K (kcal/mol): -1691.881608183
Atomization free energy at 298.15 K (kcal/mol): -1553.127445612