Molecule SMILES: CC1=CC2(O)COC2C1
Rotational constants A, B, C (GHz): 2.77663, 1.41463, 1.16782
Dipole moment mu (Debye): 2.7102
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1128.5357
Zero-point vibrational energy (Hartree): 0.15896
Internal energy at 0 K (Hartree): -423.02582
Internal energy at 298.15 K (Hartree): -423.017493
Enthalpy at 298.15 K (Hartree): -423.016549
Free energy at 298.15 K (Hartree): -423.058407
Heat capacity at 298.15 K (cal/mol K): 32.406
Atomization energy at 0 K (kcal/mol): -1861.5230187521
Atomization energy at 298.15 K (kcal/mol): -1873.184646008
Atomization enthalpy at 298.15 K (kcal/mol): -1883.8535540261
Atomization free energy at 298.15 K (kcal/mol): -1732.460732686