Molecule SMILES: OC1(COC1C=O)C=O
Rotational constants A, B, C (GHz): 2.34694, 1.38263, 1.08749
Dipole moment mu (Debye): 2.7795
Isotropic polarizability alpha (Bohr^3): 63.17
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1112.9692
Zero-point vibrational energy (Hartree): 0.109038
Internal energy at 0 K (Hartree): -494.884469
Internal energy at 298.15 K (Hartree): -494.875686
Enthalpy at 298.15 K (Hartree): -494.874742
Free energy at 298.15 K (Hartree): -494.918965
Heat capacity at 298.15 K (cal/mol K): 30.675
Atomization energy at 0 K (kcal/mol): -1500.1575283951
Atomization energy at 298.15 K (kcal/mol): -1507.977545553
Atomization enthalpy at 298.15 K (kcal/mol): -1516.274469551
Atomization free energy at 298.15 K (kcal/mol): -1398.5230332101