Molecule SMILES: C1C2OCC3CCOC123
Rotational constants A, B, C (GHz): 2.78853, 1.8264, 1.33973
Dipole moment mu (Debye): 1.8012
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 984.7194
Zero-point vibrational energy (Hartree): 0.161828
Internal energy at 0 K (Hartree): -423.013437
Internal energy at 298.15 K (Hartree): -423.006406
Enthalpy at 298.15 K (Hartree): -423.005462
Free energy at 298.15 K (Hartree): -423.044721
Heat capacity at 298.15 K (cal/mol K): 28.66
Atomization energy at 0 K (kcal/mol): -1853.7525748051
Atomization energy at 298.15 K (kcal/mol): -1866.2274537251
Atomization enthalpy at 298.15 K (kcal/mol): -1876.896361743
Atomization free energy at 298.15 K (kcal/mol): -1723.8726445121