Molecule SMILES: O=C1CCOCC2OC12
Rotational constants A, B, C (GHz): 2.33815, 1.79236, 1.22502
Dipole moment mu (Debye): 1.9827
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1022.3241
Zero-point vibrational energy (Hartree): 0.136807
Internal energy at 0 K (Hartree): -458.956787
Internal energy at 298.15 K (Hartree): -458.949242
Enthalpy at 298.15 K (Hartree): -458.948298
Free energy at 298.15 K (Hartree): -458.988993
Heat capacity at 298.15 K (cal/mol K): 28.8
Atomization energy at 0 K (kcal/mol): -1681.8709571061
Atomization energy at 298.15 K (kcal/mol): -1692.245563403
Atomization enthalpy at 298.15 K (kcal/mol): -1701.728479411
Atomization free energy at 298.15 K (kcal/mol): -1565.684528211