Molecule SMILES: COC1C(OC)C1(C)O
Rotational constants A, B, C (GHz): 1.76365, 1.50298, 1.03492
Dipole moment mu (Debye): 0.2386
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1284.53
Zero-point vibrational energy (Hartree): 0.17821
Internal energy at 0 K (Hartree): -461.314383
Internal energy at 298.15 K (Hartree): -461.303512
Enthalpy at 298.15 K (Hartree): -461.302568
Free energy at 298.15 K (Hartree): -461.349963
Heat capacity at 298.15 K (cal/mol K): 38.78
Atomization energy at 0 K (kcal/mol): -1905.5804256421
Atomization energy at 298.15 K (kcal/mol): -1917.422147981
Atomization enthalpy at 298.15 K (kcal/mol): -1929.277048009
Atomization free energy at 298.15 K (kcal/mol): -1764.769288569