Molecule SMILES: CC(C=O)C(O)CO
Rotational constants A, B, C (GHz): 3.6443, 1.07269, 1.0294
Dipole moment mu (Debye): 2.9342
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1197.5428
Zero-point vibrational energy (Hartree): 0.15099
Internal energy at 0 K (Hartree): -422.075793
Internal energy at 298.15 K (Hartree): -422.06622
Enthalpy at 298.15 K (Hartree): -422.065276
Free energy at 298.15 K (Hartree): -422.110799
Heat capacity at 298.15 K (cal/mol K): 33.571
Atomization energy at 0 K (kcal/mol): -1660.053724194
Atomization energy at 298.15 K (kcal/mol): -1670.043667474
Atomization enthalpy at 298.15 K (kcal/mol): -1680.120206996
Atomization free energy at 298.15 K (kcal/mol): -1541.380477132