Molecule SMILES: O=CC12OC3C=CC1C23
Rotational constants A, B, C (GHz): 4.06682, 1.45174, 1.28163
Dipole moment mu (Debye): 2.555
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 964.061
Zero-point vibrational energy (Hartree): 0.11229
Internal energy at 0 K (Hartree): -420.588052
Internal energy at 298.15 K (Hartree): -420.581148
Enthalpy at 298.15 K (Hartree): -420.580204
Free energy at 298.15 K (Hartree): -420.619415
Heat capacity at 298.15 K (cal/mol K): 26.924
Atomization energy at 0 K (kcal/mol): -1587.5048986681
Atomization energy at 298.15 K (kcal/mol): -1596.505260255
Atomization enthalpy at 298.15 K (kcal/mol): -1604.802184253
Atomization free energy at 298.15 K (kcal/mol): -1484.41646513