Molecule SMILES: CC1OC2C=CC(O)C12
Rotational constants A, B, C (GHz): 2.27377, 1.87837, 1.312
Dipole moment mu (Debye): 0.4223
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1019.1091
Zero-point vibrational energy (Hartree): 0.160416
Internal energy at 0 K (Hartree): -423.013052
Internal energy at 298.15 K (Hartree): -423.00515
Enthalpy at 298.15 K (Hartree): -423.004206
Free energy at 298.15 K (Hartree): -423.045229
Heat capacity at 298.15 K (cal/mol K): 31.357
Atomization energy at 0 K (kcal/mol): -1853.5109838401
Atomization energy at 298.15 K (kcal/mol): -1865.4393024211
Atomization enthalpy at 298.15 K (kcal/mol): -1876.108210439
Atomization free energy at 298.15 K (kcal/mol): -1724.191419084