Molecule SMILES: O=CC12COC1CCO2
Rotational constants A, B, C (GHz): 2.77794, 1.55605, 1.29148
Dipole moment mu (Debye): 2.7288
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1012.8925
Zero-point vibrational energy (Hartree): 0.135913
Internal energy at 0 K (Hartree): -458.956272
Internal energy at 298.15 K (Hartree): -458.948544
Enthalpy at 298.15 K (Hartree): -458.9476
Free energy at 298.15 K (Hartree): -458.988874
Heat capacity at 298.15 K (cal/mol K): 28.839
Atomization energy at 0 K (kcal/mol): -1681.5477899711
Atomization energy at 298.15 K (kcal/mol): -1691.8075621211
Atomization enthalpy at 298.15 K (kcal/mol): -1701.2904781291
Atomization free energy at 298.15 K (kcal/mol): -1565.6098546401