Molecule SMILES: CC1=CCOCC2OC12
Rotational constants A, B, C (GHz): 2.45661, 1.67052, 1.09923
Dipole moment mu (Debye): 2.5511
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1128.3787
Zero-point vibrational energy (Hartree): 0.159675
Internal energy at 0 K (Hartree): -423.003733
Internal energy at 298.15 K (Hartree): -422.995522
Enthalpy at 298.15 K (Hartree): -422.994578
Free energy at 298.15 K (Hartree): -423.036782
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -1847.6632274691
Atomization energy at 298.15 K (kcal/mol): -1859.397645769
Atomization enthalpy at 298.15 K (kcal/mol): -1870.066553787
Atomization free energy at 298.15 K (kcal/mol): -1718.890850561