Molecule SMILES: OC12COC(C1)C1CC21
Rotational constants A, B, C (GHz): 2.34038, 2.15487, 1.51222
Dipole moment mu (Debye): 0.8571
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 929.125
Zero-point vibrational energy (Hartree): 0.161763
Internal energy at 0 K (Hartree): -423.010874
Internal energy at 298.15 K (Hartree): -423.003941
Enthalpy at 298.15 K (Hartree): -423.002997
Free energy at 298.15 K (Hartree): -423.041589
Heat capacity at 298.15 K (cal/mol K): 29.694
Atomization energy at 0 K (kcal/mol): -1852.1442692381
Atomization energy at 298.15 K (kcal/mol): -1864.68064404
Atomization enthalpy at 298.15 K (kcal/mol): -1875.349552058
Atomization free energy at 298.15 K (kcal/mol): -1721.907286324