Molecule SMILES: COC1COC(C)CO1
Rotational constants A, B, C (GHz): 3.12957, 1.13712, 1.02478
Dipole moment mu (Debye): 0.9072
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1283.4495
Zero-point vibrational energy (Hartree): 0.182194
Internal energy at 0 K (Hartree): -461.359937
Internal energy at 298.15 K (Hartree): -461.350667
Enthalpy at 298.15 K (Hartree): -461.349723
Free energy at 298.15 K (Hartree): -461.393963
Heat capacity at 298.15 K (cal/mol K): 34.36
Atomization energy at 0 K (kcal/mol): -1934.1659706281
Atomization energy at 298.15 K (kcal/mol): -1947.012334876
Atomization enthalpy at 298.15 K (kcal/mol): -1958.867234904
Atomization free energy at 298.15 K (kcal/mol): -1792.379684569