Molecule SMILES: CC(CO)C(O)CO
Rotational constants A, B, C (GHz): 4.10332, 0.9921, 0.9514
Dipole moment mu (Debye): 2.2771
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1284.4674
Zero-point vibrational energy (Hartree): 0.175025
Internal energy at 0 K (Hartree): -423.264267
Internal energy at 298.15 K (Hartree): -423.254241
Enthalpy at 298.15 K (Hartree): -423.253296
Free energy at 298.15 K (Hartree): -423.299134
Heat capacity at 298.15 K (cal/mol K): 36.012
Atomization energy at 0 K (kcal/mol): -1777.9802355461
Atomization energy at 298.15 K (kcal/mol): -1789.463022737
Atomization enthalpy at 298.15 K (kcal/mol): -1800.72492676
Atomization free energy at 298.15 K (kcal/mol): -1645.848802961