Molecule SMILES: CC(CO)C(C)(O)CO
Rotational constants A, B, C (GHz): 2.89433, 0.95827, 0.85898
Dipole moment mu (Debye): 1.3649
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1447.809
Zero-point vibrational energy (Hartree): 0.202412
Internal energy at 0 K (Hartree): -462.553971
Internal energy at 298.15 K (Hartree): -462.542455
Enthalpy at 298.15 K (Hartree): -462.541511
Free energy at 298.15 K (Hartree): -462.59016
Heat capacity at 298.15 K (cal/mol K): 42.376
Atomization energy at 0 K (kcal/mol): -2055.5814320201
Atomization energy at 298.15 K (kcal/mol): -2068.7955165421
Atomization enthalpy at 298.15 K (kcal/mol): -2081.8364085801
Atomization free energy at 298.15 K (kcal/mol): -1901.7814861561