Molecule SMILES: C1CC2OC(CO1)C=C2
Rotational constants A, B, C (GHz): 2.39828, 2.09403, 1.53882
Dipole moment mu (Debye): 0.5949
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 933.4333
Zero-point vibrational energy (Hartree): 0.162437
Internal energy at 0 K (Hartree): -423.028313
Internal energy at 298.15 K (Hartree): -423.02139
Enthalpy at 298.15 K (Hartree): -423.020446
Free energy at 298.15 K (Hartree): -423.059285
Heat capacity at 298.15 K (cal/mol K): 28.572
Atomization energy at 0 K (kcal/mol): -1863.0873986891
Atomization energy at 298.15 K (kcal/mol): -1875.630048581
Atomization enthalpy at 298.15 K (kcal/mol): -1886.298956599
Atomization free energy at 298.15 K (kcal/mol): -1733.011685588