Molecule SMILES: O=C1CCC2OC2C1
Rotational constants A, B, C (GHz): 3.39148, 2.05578, 1.55349
Dipole moment mu (Debye): 3.7157
Isotropic polarizability alpha (Bohr^3): 63.83
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 834.0833
Zero-point vibrational energy (Hartree): 0.131743
Internal energy at 0 K (Hartree): -383.755521
Internal energy at 298.15 K (Hartree): -383.748738
Enthalpy at 298.15 K (Hartree): -383.747794
Free energy at 298.15 K (Hartree): -383.786791
Heat capacity at 298.15 K (cal/mol K): 25.806
Atomization energy at 0 K (kcal/mol): -1596.098634423
Atomization energy at 298.15 K (kcal/mol): -1606.062849834
Atomization enthalpy at 298.15 K (kcal/mol): -1614.953397346
Atomization free energy at 298.15 K (kcal/mol): -1488.7079991811