Molecule SMILES: COC1C2OC1C(C)=C2
Rotational constants A, B, C (GHz): 3.72976, 1.09563, 1.04932
Dipole moment mu (Debye): 2.6364
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1249.8163
Zero-point vibrational energy (Hartree): 0.15795
Internal energy at 0 K (Hartree): -422.96829
Internal energy at 298.15 K (Hartree): -422.959688
Enthalpy at 298.15 K (Hartree): -422.958743
Free energy at 298.15 K (Hartree): -423.001696
Heat capacity at 298.15 K (cal/mol K): 32.191
Atomization energy at 0 K (kcal/mol): -1825.4224259821
Atomization energy at 298.15 K (kcal/mol): -1836.9114882631
Atomization enthalpy at 298.15 K (kcal/mol): -1847.5797687721
Atomization free energy at 298.15 K (kcal/mol): -1696.874069787