Molecule SMILES: OC1CC2OC1C1CC21
Rotational constants A, B, C (GHz): 2.91749, 1.73661, 1.50839
Dipole moment mu (Debye): 1.9286
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 946.239
Zero-point vibrational energy (Hartree): 0.162295
Internal energy at 0 K (Hartree): -423.017842
Internal energy at 298.15 K (Hartree): -423.010886
Enthalpy at 298.15 K (Hartree): -423.009942
Free energy at 298.15 K (Hartree): -423.048847
Heat capacity at 298.15 K (cal/mol K): 29.145
Atomization energy at 0 K (kcal/mol): -1856.51675195
Atomization energy at 298.15 K (kcal/mol): -1869.038694045
Atomization enthalpy at 298.15 K (kcal/mol): -1879.707602063
Atomization free energy at 298.15 K (kcal/mol): -1726.4617466461