Molecule SMILES: COC1C(OC)C1(C)C
Rotational constants A, B, C (GHz): 1.82634, 1.3926, 1.01291
Dipole moment mu (Debye): 1.8912
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1355.0022
Zero-point vibrational energy (Hartree): 0.201559
Internal energy at 0 K (Hartree): -425.388435
Internal energy at 298.15 K (Hartree): -425.377047
Enthalpy at 298.15 K (Hartree): -425.376103
Free energy at 298.15 K (Hartree): -425.425356
Heat capacity at 298.15 K (cal/mol K): 40.032
Atomization energy at 0 K (kcal/mol): -2088.3819549591
Atomization energy at 298.15 K (kcal/mol): -2101.676988142
Atomization enthalpy at 298.15 K (kcal/mol): -2114.71788018
Atomization free energy at 298.15 K (kcal/mol): -1935.297369355