Molecule SMILES: CC(O)C1C=CC2OC12
Rotational constants A, B, C (GHz): 3.09688, 1.3184, 1.0377
Dipole moment mu (Debye): 3.012
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1175.9
Zero-point vibrational energy (Hartree): 0.15867
Internal energy at 0 K (Hartree): -423.008019
Internal energy at 298.15 K (Hartree): -422.999544
Enthalpy at 298.15 K (Hartree): -422.9986
Free energy at 298.15 K (Hartree): -423.041157
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -1850.3527310431
Atomization energy at 298.15 K (kcal/mol): -1861.921486967
Atomization enthalpy at 298.15 K (kcal/mol): -1872.590394985
Atomization free energy at 298.15 K (kcal/mol): -1721.6362024361