Molecule SMILES: CC(CC(O)CO)C=O
Rotational constants A, B, C (GHz): 3.29783, 0.70493, 0.66626
Dipole moment mu (Debye): 2.8109
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1740.1419
Zero-point vibrational energy (Hartree): 0.179234
Internal energy at 0 K (Hartree): -461.367582
Internal energy at 298.15 K (Hartree): -461.356735
Enthalpy at 298.15 K (Hartree): -461.35579
Free energy at 298.15 K (Hartree): -461.404599
Heat capacity at 298.15 K (cal/mol K): 38.364
Atomization energy at 0 K (kcal/mol): -1938.9632769331
Atomization energy at 298.15 K (kcal/mol): -1950.820059488
Atomization enthalpy at 298.15 K (kcal/mol): -1962.6743320071
Atomization free energy at 298.15 K (kcal/mol): -1799.053870293