Molecule SMILES: OC1CC2OCC2C1O
Rotational constants A, B, C (GHz): 2.28901, 1.86212, 1.50802
Dipole moment mu (Debye): 2.2745
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 961.5962
Zero-point vibrational energy (Hartree): 0.161764
Internal energy at 0 K (Hartree): -460.154674
Internal energy at 298.15 K (Hartree): -460.147251
Enthalpy at 298.15 K (Hartree): -460.146307
Free energy at 298.15 K (Hartree): -460.186296
Heat capacity at 298.15 K (cal/mol K): 30.258
Atomization energy at 0 K (kcal/mol): -1805.7042106751
Atomization energy at 298.15 K (kcal/mol): -1817.932478558
Atomization enthalpy at 298.15 K (kcal/mol): -1828.601386576
Atomization free energy at 298.15 K (kcal/mol): -1675.780354752