Molecule SMILES: C1C2C3OCOC1C23
Rotational constants A, B, C (GHz): 3.42015, 2.72079, 2.06166
Dipole moment mu (Debye): 1.6854
Isotropic polarizability alpha (Bohr^3): 62.29
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 703.7231
Zero-point vibrational energy (Hartree): 0.133679
Internal energy at 0 K (Hartree): -383.695614
Internal energy at 298.15 K (Hartree): -383.689892
Enthalpy at 298.15 K (Hartree): -383.688948
Free energy at 298.15 K (Hartree): -383.725213
Heat capacity at 298.15 K (cal/mol K): 23.532
Atomization energy at 0 K (kcal/mol): -1558.50645276
Atomization energy at 298.15 K (kcal/mol): -1569.13645522
Atomization enthalpy at 298.15 K (kcal/mol): -1578.027002732
Atomization free energy at 298.15 K (kcal/mol): -1450.067249979