Molecule SMILES: C1OCC23OC2C=CC13
Rotational constants A, B, C (GHz): 3.07409, 1.80658, 1.31275
Dipole moment mu (Debye): 1.8834
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 952.3904
Zero-point vibrational energy (Hartree): 0.138078
Internal energy at 0 K (Hartree): -421.808979
Internal energy at 298.15 K (Hartree): -421.802251
Enthalpy at 298.15 K (Hartree): -421.801307
Free energy at 298.15 K (Hartree): -421.840038
Heat capacity at 298.15 K (cal/mol K): 27.049
Atomization energy at 0 K (kcal/mol): -1725.7959595971
Atomization energy at 298.15 K (kcal/mol): -1736.683868256
Atomization enthalpy at 298.15 K (kcal/mol): -1746.166784264
Atomization free energy at 298.15 K (kcal/mol): -1609.145801551