Molecule SMILES: OCC1=CC(O)C(=O)C1
Rotational constants A, B, C (GHz): 3.25478, 1.04585, 0.83083
Dipole moment mu (Debye): 1.7444
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1336.4168
Zero-point vibrational energy (Hartree): 0.134504
Internal energy at 0 K (Hartree): -458.980222
Internal energy at 298.15 K (Hartree): -458.971339
Enthalpy at 298.15 K (Hartree): -458.970395
Free energy at 298.15 K (Hartree): -459.01423
Heat capacity at 298.15 K (cal/mol K): 32.581
Atomization energy at 0 K (kcal/mol): -1696.5766305211
Atomization energy at 298.15 K (kcal/mol): -1706.1116297761
Atomization enthalpy at 298.15 K (kcal/mol): -1715.5945457841
Atomization free energy at 298.15 K (kcal/mol): -1581.5209728441