Molecule SMILES: COC1OCC(O)C1O
Rotational constants A, B, C (GHz): 2.28432, 1.49647, 1.20118
Dipole moment mu (Debye): 1.7455
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1118.4637
Zero-point vibrational energy (Hartree): 0.159166
Internal energy at 0 K (Hartree): -497.293092
Internal energy at 298.15 K (Hartree): -497.28397
Enthalpy at 298.15 K (Hartree): -497.283026
Free energy at 298.15 K (Hartree): -497.327694
Heat capacity at 298.15 K (cal/mol K): 33.305
Atomization energy at 0 K (kcal/mol): -1755.8868986741
Atomization energy at 298.15 K (kcal/mol): -1767.048401257
Atomization enthalpy at 298.15 K (kcal/mol): -1777.717309275
Atomization free energy at 298.15 K (kcal/mol): -1627.5769958991