Molecule SMILES: C1OC1C1OC2COC12
Rotational constants A, B, C (GHz): 3.9186, 1.17244, 1.05522
Dipole moment mu (Debye): 1.9452
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1151.236
Zero-point vibrational energy (Hartree): 0.135925
Internal energy at 0 K (Hartree): -458.88339
Internal energy at 298.15 K (Hartree): -458.875893
Enthalpy at 298.15 K (Hartree): -458.874948
Free energy at 298.15 K (Hartree): -458.916113
Heat capacity at 298.15 K (cal/mol K): 28.001
Atomization energy at 0 K (kcal/mol): -1635.8136790331
Atomization energy at 298.15 K (kcal/mol): -1646.2184057621
Atomization enthalpy at 298.15 K (kcal/mol): -1655.7006942611
Atomization free energy at 298.15 K (kcal/mol): -1519.951672291