Molecule SMILES: OC12C3OC1C1OC3C21
Rotational constants A, B, C (GHz): 3.20834, 1.95255, 1.75215
Dipole moment mu (Debye): 1.997
Isotropic polarizability alpha (Bohr^3): 62.41
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 806.9413
Zero-point vibrational energy (Hartree): 0.113518
Internal energy at 0 K (Hartree): -457.659877
Internal energy at 298.15 K (Hartree): -457.653921
Enthalpy at 298.15 K (Hartree): -457.652977
Free energy at 298.15 K (Hartree): -457.689848
Heat capacity at 298.15 K (cal/mol K): 25.277
Atomization energy at 0 K (kcal/mol): -1495.8998798301
Atomization energy at 298.15 K (kcal/mol): -1505.4944924401
Atomization enthalpy at 298.15 K (kcal/mol): -1513.7914164381
Atomization free energy at 298.15 K (kcal/mol): -1391.681930092