Molecule SMILES: CC(CO)C(=O)CO
Rotational constants A, B, C (GHz): 4.2806, 1.02482, 0.97168
Dipole moment mu (Debye): 2.5302
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1239.8919
Zero-point vibrational energy (Hartree): 0.150857
Internal energy at 0 K (Hartree): -422.087121
Internal energy at 298.15 K (Hartree): -422.077384
Enthalpy at 298.15 K (Hartree): -422.07644
Free energy at 298.15 K (Hartree): -422.122502
Heat capacity at 298.15 K (cal/mol K): 33.694
Atomization energy at 0 K (kcal/mol): -1667.1621461461
Atomization energy at 298.15 K (kcal/mol): -1677.04917795
Atomization enthalpy at 298.15 K (kcal/mol): -1687.125717472
Atomization free energy at 298.15 K (kcal/mol): -1548.724214959