Molecule SMILES: C(CO)C(CO)CO
Rotational constants A, B, C (GHz): 2.29584, 1.15321, 0.81764
Dipole moment mu (Debye): 1.4887
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1386.6392
Zero-point vibrational energy (Hartree): 0.175084
Internal energy at 0 K (Hartree): -423.256771
Internal energy at 298.15 K (Hartree): -423.246479
Enthalpy at 298.15 K (Hartree): -423.245535
Free energy at 298.15 K (Hartree): -423.292522
Heat capacity at 298.15 K (cal/mol K): 35.87
Atomization energy at 0 K (kcal/mol): -1773.2764280821
Atomization energy at 298.15 K (kcal/mol): -1784.592297879
Atomization enthalpy at 298.15 K (kcal/mol): -1795.854829411
Atomization free energy at 298.15 K (kcal/mol): -1641.699713453