Molecule SMILES: CC(=O)C(CO)CO
Rotational constants A, B, C (GHz): 2.53466, 1.63695, 1.12182
Dipole moment mu (Debye): 3.5874
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1078.6672
Zero-point vibrational energy (Hartree): 0.151322
Internal energy at 0 K (Hartree): -422.086743
Internal energy at 298.15 K (Hartree): -422.077198
Enthalpy at 298.15 K (Hartree): -422.076254
Free energy at 298.15 K (Hartree): -422.12144
Heat capacity at 298.15 K (cal/mol K): 33.544
Atomization energy at 0 K (kcal/mol): -1666.9249477441
Atomization energy at 298.15 K (kcal/mol): -1676.9324612761
Atomization enthalpy at 298.15 K (kcal/mol): -1687.009000798
Atomization free energy at 298.15 K (kcal/mol): -1548.0578004011