Molecule SMILES: OC1C2CCOCOC12
Rotational constants A, B, C (GHz): 2.62784, 1.5536, 1.26179
Dipole moment mu (Debye): 2.4839
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1052.3385
Zero-point vibrational energy (Hartree): 0.161229
Internal energy at 0 K (Hartree): -460.137322
Internal energy at 298.15 K (Hartree): -460.129626
Enthalpy at 298.15 K (Hartree): -460.128681
Free energy at 298.15 K (Hartree): -460.169342
Heat capacity at 298.15 K (cal/mol K): 30.667
Atomization energy at 0 K (kcal/mol): -1794.8156745071
Atomization energy at 298.15 K (kcal/mol): -1806.872632433
Atomization enthalpy at 298.15 K (kcal/mol): -1817.540912942
Atomization free energy at 298.15 K (kcal/mol): -1665.141567166