Molecule SMILES: CC1OC2OCC3C1C23
Rotational constants A, B, C (GHz): 2.68595, 1.75293, 1.6492
Dipole moment mu (Debye): 2.7207
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 940.3409
Zero-point vibrational energy (Hartree): 0.161862
Internal energy at 0 K (Hartree): -423.028204
Internal energy at 298.15 K (Hartree): -423.021058
Enthalpy at 298.15 K (Hartree): -423.020114
Free energy at 298.15 K (Hartree): -423.059792
Heat capacity at 298.15 K (cal/mol K): 28.703
Atomization energy at 0 K (kcal/mol): -1863.0190002081
Atomization energy at 298.15 K (kcal/mol): -1875.421715593
Atomization enthalpy at 298.15 K (kcal/mol): -1886.090623611
Atomization free energy at 298.15 K (kcal/mol): -1733.3298326511