Molecule SMILES: C1OC11CC2OCCC12
Rotational constants A, B, C (GHz): 3.24596, 1.4313, 1.2308
Dipole moment mu (Debye): 1.4118
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1056.4823
Zero-point vibrational energy (Hartree): 0.160474
Internal energy at 0 K (Hartree): -422.99852
Internal energy at 298.15 K (Hartree): -422.991086
Enthalpy at 298.15 K (Hartree): -422.990142
Free energy at 298.15 K (Hartree): -423.03065
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1844.392023052
Atomization energy at 298.15 K (kcal/mol): -1856.6140158451
Atomization enthalpy at 298.15 K (kcal/mol): -1867.282923863
Atomization free energy at 298.15 K (kcal/mol): -1715.042965373