Molecule SMILES: CC1=CCOC2C(O)C12
Rotational constants A, B, C (GHz): 2.18566, 1.81155, 1.27284
Dipole moment mu (Debye): 1.9782
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1061.6785
Zero-point vibrational energy (Hartree): 0.159566
Internal energy at 0 K (Hartree): -423.011125
Internal energy at 298.15 K (Hartree): -423.002864
Enthalpy at 298.15 K (Hartree): -423.00192
Free energy at 298.15 K (Hartree): -423.043723
Heat capacity at 298.15 K (cal/mol K): 32.198
Atomization energy at 0 K (kcal/mol): -1852.3017739971
Atomization energy at 298.15 K (kcal/mol): -1864.004816847
Atomization enthalpy at 298.15 K (kcal/mol): -1874.673724865
Atomization free energy at 298.15 K (kcal/mol): -1723.24639053