Molecule SMILES: C1OC2C1C1CCC2O1
Rotational constants A, B, C (GHz): 2.86456, 1.80135, 1.7563
Dipole moment mu (Debye): 1.2146
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 893.9479
Zero-point vibrational energy (Hartree): 0.163679
Internal energy at 0 K (Hartree): -423.014105
Internal energy at 298.15 K (Hartree): -423.007732
Enthalpy at 298.15 K (Hartree): -423.006788
Free energy at 298.15 K (Hartree): -423.044773
Heat capacity at 298.15 K (cal/mol K): 26.802
Atomization energy at 0 K (kcal/mol): -1854.171750817
Atomization energy at 298.15 K (kcal/mol): -1867.059530659
Atomization enthalpy at 298.15 K (kcal/mol): -1877.728438677
Atomization free energy at 298.15 K (kcal/mol): -1723.9052749801