Molecule SMILES: CC1OC2C3OCC1C23
Rotational constants A, B, C (GHz): 2.77865, 1.87465, 1.51885
Dipole moment mu (Debye): 2.4097
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 942.0498
Zero-point vibrational energy (Hartree): 0.16145
Internal energy at 0 K (Hartree): -423.012053
Internal energy at 298.15 K (Hartree): -423.004983
Enthalpy at 298.15 K (Hartree): -423.004039
Free energy at 298.15 K (Hartree): -423.043446
Heat capacity at 298.15 K (cal/mol K): 28.751
Atomization energy at 0 K (kcal/mol): -1852.884102349
Atomization energy at 298.15 K (kcal/mol): -1865.3345084181
Atomization enthalpy at 298.15 K (kcal/mol): -1876.003416436
Atomization free energy at 298.15 K (kcal/mol): -1723.0725705371