Molecule SMILES: OC1CC2OC11COC21
Rotational constants A, B, C (GHz): 2.69114, 1.83991, 1.5163
Dipole moment mu (Debye): 1.1494
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 914.5392
Zero-point vibrational energy (Hartree): 0.136177
Internal energy at 0 K (Hartree): -458.818555
Internal energy at 298.15 K (Hartree): -458.8116
Enthalpy at 298.15 K (Hartree): -458.810656
Free energy at 298.15 K (Hartree): -458.84955
Heat capacity at 298.15 K (cal/mol K): 28.735
Atomization energy at 0 K (kcal/mol): -1595.1291330181
Atomization energy at 298.15 K (kcal/mol): -1605.873969625
Atomization enthalpy at 298.15 K (kcal/mol): -1615.356885633
Atomization free energy at 298.15 K (kcal/mol): -1478.1827907241