Molecule SMILES: OC1C2OC1C21CCO1
Rotational constants A, B, C (GHz): 4.39459, 1.23127, 1.09063
Dipole moment mu (Debye): 2.8011
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1104.4926
Zero-point vibrational energy (Hartree): 0.135414
Internal energy at 0 K (Hartree): -458.861627
Internal energy at 298.15 K (Hartree): -458.854183
Enthalpy at 298.15 K (Hartree): -458.853239
Free energy at 298.15 K (Hartree): -458.893728
Heat capacity at 298.15 K (cal/mol K): 29.093
Atomization energy at 0 K (kcal/mol): -1622.1572006661
Atomization energy at 298.15 K (kcal/mol): -1632.595185372
Atomization enthalpy at 298.15 K (kcal/mol): -1642.07810138
Atomization free energy at 298.15 K (kcal/mol): -1505.9048833261