Molecule SMILES: C1OC2C1C1C3OC3C21
Rotational constants A, B, C (GHz): 3.17564, 1.83624, 1.73059
Dipole moment mu (Debye): 2.9908
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 856.638
Zero-point vibrational energy (Hartree): 0.137253
Internal energy at 0 K (Hartree): -421.716778
Internal energy at 298.15 K (Hartree): -421.710513
Enthalpy at 298.15 K (Hartree): -421.709569
Free energy at 298.15 K (Hartree): -421.747168
Heat capacity at 298.15 K (cal/mol K): 26.163
Atomization energy at 0 K (kcal/mol): -1667.939002288
Atomization energy at 298.15 K (kcal/mol): -1679.1174476141
Atomization enthalpy at 298.15 K (kcal/mol): -1688.600363622
Atomization free energy at 298.15 K (kcal/mol): -1550.8690407211