Molecule SMILES: COC1(C)C2COC12C
Rotational constants A, B, C (GHz): 2.39025, 1.58809, 1.19392
Dipole moment mu (Debye): 2.5252
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1143.0624
Zero-point vibrational energy (Hartree): 0.179737
Internal energy at 0 K (Hartree): -424.175837
Internal energy at 298.15 K (Hartree): -424.166142
Enthalpy at 298.15 K (Hartree): -424.165198
Free energy at 298.15 K (Hartree): -424.209708
Heat capacity at 298.15 K (cal/mol K): 36.267
Atomization energy at 0 K (kcal/mol): -1955.3174164911
Atomization energy at 298.15 K (kcal/mol): -1967.897716923
Atomization enthalpy at 298.15 K (kcal/mol): -1979.752616951
Atomization free energy at 298.15 K (kcal/mol): -1813.6898902091