Molecule SMILES: C1C2OC3OCC2C13
Rotational constants A, B, C (GHz): 4.07712, 2.49276, 2.27807
Dipole moment mu (Debye): 2.5224
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0934
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 676.6252
Zero-point vibrational energy (Hartree): 0.134322
Internal energy at 0 K (Hartree): -383.723484
Internal energy at 298.15 K (Hartree): -383.718238
Enthalpy at 298.15 K (Hartree): -383.717293
Free energy at 298.15 K (Hartree): -383.752535
Heat capacity at 298.15 K (cal/mol K): 22.342
Atomization energy at 0 K (kcal/mol): -1575.99512859
Atomization energy at 298.15 K (kcal/mol): -1586.923825334
Atomization enthalpy at 298.15 K (kcal/mol): -1595.813745337
Atomization free energy at 298.15 K (kcal/mol): -1467.212050877