Molecule SMILES: COC1C2OC1C2OC
Rotational constants A, B, C (GHz): 3.12521, 1.07486, 0.92228
Dipole moment mu (Debye): 2.7839
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1336.0779
Zero-point vibrational energy (Hartree): 0.156803
Internal energy at 0 K (Hartree): -460.057781
Internal energy at 298.15 K (Hartree): -460.048669
Enthalpy at 298.15 K (Hartree): -460.047725
Free energy at 298.15 K (Hartree): -460.092309
Heat capacity at 298.15 K (cal/mol K): 32.715
Atomization energy at 0 K (kcal/mol): -1744.9029811381
Atomization energy at 298.15 K (kcal/mol): -1756.0713863201
Atomization enthalpy at 298.15 K (kcal/mol): -1766.7402943381
Atomization free energy at 298.15 K (kcal/mol): -1616.802666369