Molecule SMILES: C1CC11OCCC2OC12
Rotational constants A, B, C (GHz): 2.83841, 1.64795, 1.25653
Dipole moment mu (Debye): 2.3716
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1041.918
Zero-point vibrational energy (Hartree): 0.160456
Internal energy at 0 K (Hartree): -422.996999
Internal energy at 298.15 K (Hartree): -422.989536
Enthalpy at 298.15 K (Hartree): -422.988592
Free energy at 298.15 K (Hartree): -423.028741
Heat capacity at 298.15 K (cal/mol K): 30.118
Atomization energy at 0 K (kcal/mol): -1843.4375818631
Atomization energy at 298.15 K (kcal/mol): -1855.641376895
Atomization enthalpy at 298.15 K (kcal/mol): -1866.310284913
Atomization free energy at 298.15 K (kcal/mol): -1713.8450506921