Molecule SMILES: CC(C)(O)C(C)(O)CO
Rotational constants A, B, C (GHz): 2.29608, 1.22769, 1.18145
Dipole moment mu (Debye): 2.1422
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1238.3718
Zero-point vibrational energy (Hartree): 0.202094
Internal energy at 0 K (Hartree): -462.568651
Internal energy at 298.15 K (Hartree): -462.557643
Enthalpy at 298.15 K (Hartree): -462.556699
Free energy at 298.15 K (Hartree): -462.603299
Heat capacity at 298.15 K (cal/mol K): 42.741
Atomization energy at 0 K (kcal/mol): -2064.7932641401
Atomization energy at 298.15 K (kcal/mol): -2078.3261232341
Atomization enthalpy at 298.15 K (kcal/mol): -2091.367015272
Atomization free energy at 298.15 K (kcal/mol): -1910.0263269071