Molecule SMILES: O=CC1COCC(=O)O1
Rotational constants A, B, C (GHz): 3.17458, 1.21325, 0.91506
Dipole moment mu (Debye): 1.5842
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1190.7457
Zero-point vibrational energy (Hartree): 0.111392
Internal energy at 0 K (Hartree): -494.928171
Internal energy at 298.15 K (Hartree): -494.92002
Enthalpy at 298.15 K (Hartree): -494.919076
Free energy at 298.15 K (Hartree): -494.962042
Heat capacity at 298.15 K (cal/mol K): 28.665
Atomization energy at 0 K (kcal/mol): -1527.5809267131
Atomization energy at 298.15 K (kcal/mol): -1535.797529559
Atomization enthalpy at 298.15 K (kcal/mol): -1544.094453557
Atomization free energy at 298.15 K (kcal/mol): -1425.5542384031