Molecule SMILES: OCC1=CC(=O)C(O)C1
Rotational constants A, B, C (GHz): 3.47083, 1.02773, 0.81745
Dipole moment mu (Debye): 4.8354
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1348.4408
Zero-point vibrational energy (Hartree): 0.135018
Internal energy at 0 K (Hartree): -458.98986
Internal energy at 298.15 K (Hartree): -458.981005
Enthalpy at 298.15 K (Hartree): -458.980061
Free energy at 298.15 K (Hartree): -459.023851
Heat capacity at 298.15 K (cal/mol K): 32.245
Atomization energy at 0 K (kcal/mol): -1702.6245622631
Atomization energy at 298.15 K (kcal/mol): -1712.17713177
Atomization enthalpy at 298.15 K (kcal/mol): -1721.660047778
Atomization free energy at 298.15 K (kcal/mol): -1587.558236933