Molecule SMILES: CC(O)CC(C)(O)CO
Rotational constants A, B, C (GHz): 3.17812, 0.86553, 0.82502
Dipole moment mu (Debye): 3.9206
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1528.6621
Zero-point vibrational energy (Hartree): 0.202659
Internal energy at 0 K (Hartree): -462.567209
Internal energy at 298.15 K (Hartree): -462.556058
Enthalpy at 298.15 K (Hartree): -462.555113
Free energy at 298.15 K (Hartree): -462.60345
Heat capacity at 298.15 K (cal/mol K): 41.741
Atomization energy at 0 K (kcal/mol): -2063.8883961621
Atomization energy at 298.15 K (kcal/mol): -2077.331521469
Atomization enthalpy at 298.15 K (kcal/mol): -2090.371785998
Atomization free energy at 298.15 K (kcal/mol): -1910.121080766