Molecule SMILES: CC1CCOC(C)OC1
Rotational constants A, B, C (GHz): 2.8758, 1.21431, 0.92343
Dipole moment mu (Debye): 2.0017
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1350.2118
Zero-point vibrational energy (Hartree): 0.206072
Internal energy at 0 K (Hartree): -425.439327
Internal energy at 298.15 K (Hartree): -425.429938
Enthalpy at 298.15 K (Hartree): -425.428994
Free energy at 298.15 K (Hartree): -425.473139
Heat capacity at 298.15 K (cal/mol K): 36.056
Atomization energy at 0 K (kcal/mol): -2120.3171429871
Atomization energy at 298.15 K (kcal/mol): -2134.866566661
Atomization enthalpy at 298.15 K (kcal/mol): -2147.907458699
Atomization free energy at 298.15 K (kcal/mol): -1965.281631902