Molecule SMILES: O=CC1=CC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.75607, 1.23862, 0.98538
Dipole moment mu (Debye): 1.5491
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.1175
HOMO-LUMO gap (Hartree): 0.1438
Electronic spatial extent r2 (Bohr^2): 1106.015
Zero-point vibrational energy (Hartree): 0.088442
Internal energy at 0 K (Hartree): -456.565698
Internal energy at 298.15 K (Hartree): -456.558445
Enthalpy at 298.15 K (Hartree): -456.557501
Free energy at 298.15 K (Hartree): -456.597887
Heat capacity at 298.15 K (cal/mol K): 26.368
Atomization energy at 0 K (kcal/mol): -1437.1443296331
Atomization energy at 298.15 K (kcal/mol): -1444.147957582
Atomization enthalpy at 298.15 K (kcal/mol): -1451.25888957
Atomization free energy at 298.15 K (kcal/mol): -1347.6891566291