Molecule SMILES: COC1C2OC(C)OC12
Rotational constants A, B, C (GHz): 2.57076, 1.51806, 1.27148
Dipole moment mu (Debye): 1.4965
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1086.7643
Zero-point vibrational energy (Hartree): 0.15786
Internal energy at 0 K (Hartree): -460.123995
Internal energy at 298.15 K (Hartree): -460.115271
Enthalpy at 298.15 K (Hartree): -460.114327
Free energy at 298.15 K (Hartree): -460.157712
Heat capacity at 298.15 K (cal/mol K): 32.182
Atomization energy at 0 K (kcal/mol): -1786.4528620641
Atomization energy at 298.15 K (kcal/mol): -1797.8647407381
Atomization enthalpy at 298.15 K (kcal/mol): -1808.5336487561
Atomization free energy at 298.15 K (kcal/mol): -1657.843637496