Molecule SMILES: CC1=CC2(CO2)COC1
Rotational constants A, B, C (GHz): 2.85924, 1.33991, 1.00476
Dipole moment mu (Debye): 1.6408
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1212.0111
Zero-point vibrational energy (Hartree): 0.159112
Internal energy at 0 K (Hartree): -423.013988
Internal energy at 298.15 K (Hartree): -423.005669
Enthalpy at 298.15 K (Hartree): -423.004725
Free energy at 298.15 K (Hartree): -423.046769
Heat capacity at 298.15 K (cal/mol K): 31.926
Atomization energy at 0 K (kcal/mol): -1854.0983322641
Atomization energy at 298.15 K (kcal/mol): -1865.7649795921
Atomization enthalpy at 298.15 K (kcal/mol): -1876.4338876101
Atomization free energy at 298.15 K (kcal/mol): -1725.157782944