Molecule SMILES: C1OC11CC2OC2C1
Rotational constants A, B, C (GHz): 4.5569, 1.76193, 1.60842
Dipole moment mu (Debye): 0.9372
Isotropic polarizability alpha (Bohr^3): 63.14
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.347
Electronic spatial extent r2 (Bohr^2): 824.9988
Zero-point vibrational energy (Hartree): 0.131218
Internal energy at 0 K (Hartree): -383.712015
Internal energy at 298.15 K (Hartree): -383.705559
Enthalpy at 298.15 K (Hartree): -383.704615
Free energy at 298.15 K (Hartree): -383.742662
Heat capacity at 298.15 K (cal/mol K): 25.424
Atomization energy at 0 K (kcal/mol): -1568.7982278691
Atomization energy at 298.15 K (kcal/mol): -1578.9676387231
Atomization enthalpy at 298.15 K (kcal/mol): -1587.858186235
Atomization free energy at 298.15 K (kcal/mol): -1461.0166545201