Molecule SMILES: COC1C(C)OC1(C)C
Rotational constants A, B, C (GHz): 2.1069, 1.40102, 1.09672
Dipole moment mu (Debye): 2.0974
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1274.6685
Zero-point vibrational energy (Hartree): 0.202269
Internal energy at 0 K (Hartree): -425.416113
Internal energy at 298.15 K (Hartree): -425.405377
Enthalpy at 298.15 K (Hartree): -425.404432
Free energy at 298.15 K (Hartree): -425.45168
Heat capacity at 298.15 K (cal/mol K): 39.274
Atomization energy at 0 K (kcal/mol): -2105.7501490611
Atomization energy at 298.15 K (kcal/mol): -2119.454318112
Atomization enthalpy at 298.15 K (kcal/mol): -2132.494582641
Atomization free energy at 298.15 K (kcal/mol): -1951.8159162711