Molecule SMILES: C1C2OC1C1CC2O1
Rotational constants A, B, C (GHz): 3.76969, 2.57203, 2.45296
Dipole moment mu (Debye): 0.0
Isotropic polarizability alpha (Bohr^3): 62.07
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 663.2557
Zero-point vibrational energy (Hartree): 0.133906
Internal energy at 0 K (Hartree): -383.670805
Internal energy at 298.15 K (Hartree): -383.665665
Enthalpy at 298.15 K (Hartree): -383.664721
Free energy at 298.15 K (Hartree): -383.699686
Heat capacity at 298.15 K (cal/mol K): 22.534
Atomization energy at 0 K (kcal/mol): -1542.938581979
Atomization energy at 298.15 K (kcal/mol): -1553.933794677
Atomization enthalpy at 298.15 K (kcal/mol): -1562.824342189
Atomization free energy at 298.15 K (kcal/mol): -1434.048827736