Molecule SMILES: C1OC(=O)C=CC(=O)O1
Rotational constants A, B, C (GHz): 3.42345, 1.36493, 1.06392
Dipole moment mu (Debye): 3.2757
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.2943
LUMO energy (Hartree): -0.0985
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1046.4696
Zero-point vibrational energy (Hartree): 0.090195
Internal energy at 0 K (Hartree): -493.758577
Internal energy at 298.15 K (Hartree): -493.751479
Enthalpy at 298.15 K (Hartree): -493.750535
Free energy at 298.15 K (Hartree): -493.790695
Heat capacity at 298.15 K (cal/mol K): 25.996
Atomization energy at 0 K (kcal/mol): -1421.5017852811
Atomization energy at 298.15 K (kcal/mol): -1428.602049616
Atomization enthalpy at 298.15 K (kcal/mol): -1435.712981604
Atomization free energy at 298.15 K (kcal/mol): -1331.7460354661