Molecule SMILES: C1CC2OC1CC1OC21
Rotational constants A, B, C (GHz): 2.8324, 1.86939, 1.54561
Dipole moment mu (Debye): 2.8823
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 926.384
Zero-point vibrational energy (Hartree): 0.162966
Internal energy at 0 K (Hartree): -423.027718
Internal energy at 298.15 K (Hartree): -423.021024
Enthalpy at 298.15 K (Hartree): -423.02008
Free energy at 298.15 K (Hartree): -423.058663
Heat capacity at 298.15 K (cal/mol K): 27.676
Atomization energy at 0 K (kcal/mol): -1862.7140308341
Atomization energy at 298.15 K (kcal/mol): -1875.400380287
Atomization enthalpy at 298.15 K (kcal/mol): -1886.069288305
Atomization free energy at 298.15 K (kcal/mol): -1732.6213749901