Molecule SMILES: CC1OC2OC1C(C)=C2
Rotational constants A, B, C (GHz): 2.30182, 1.92233, 1.41258
Dipole moment mu (Debye): 2.1574
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1002.9683
Zero-point vibrational energy (Hartree): 0.1597
Internal energy at 0 K (Hartree): -423.027642
Internal energy at 298.15 K (Hartree): -423.019749
Enthalpy at 298.15 K (Hartree): -423.018804
Free energy at 298.15 K (Hartree): -423.059677
Heat capacity at 298.15 K (cal/mol K): 31.154
Atomization energy at 0 K (kcal/mol): -1862.6663401501
Atomization energy at 298.15 K (kcal/mol): -1874.6003063121
Atomization enthalpy at 298.15 K (kcal/mol): -1885.268586821
Atomization free energy at 298.15 K (kcal/mol): -1733.257669116