Molecule SMILES: CC1OC2COC3C1C23
Rotational constants A, B, C (GHz): 2.61651, 1.81741, 1.74938
Dipole moment mu (Debye): 1.7535
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 918.0942
Zero-point vibrational energy (Hartree): 0.161558
Internal energy at 0 K (Hartree): -423.019355
Internal energy at 298.15 K (Hartree): -423.012305
Enthalpy at 298.15 K (Hartree): -423.011361
Free energy at 298.15 K (Hartree): -423.050591
Heat capacity at 298.15 K (cal/mol K): 28.772
Atomization energy at 0 K (kcal/mol): -1857.4661730671
Atomization energy at 298.15 K (kcal/mol): -1869.9291293161
Atomization enthalpy at 298.15 K (kcal/mol): -1880.5980373341
Atomization free energy at 298.15 K (kcal/mol): -1727.556122342