Molecule SMILES: CC1(CCO)CCOC1
Rotational constants A, B, C (GHz): 3.29231, 0.86576, 0.85725
Dipole moment mu (Debye): 1.1205
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1487.2713
Zero-point vibrational energy (Hartree): 0.205603
Internal energy at 0 K (Hartree): -425.426873
Internal energy at 298.15 K (Hartree): -425.416802
Enthalpy at 298.15 K (Hartree): -425.415858
Free energy at 298.15 K (Hartree): -425.462642
Heat capacity at 298.15 K (cal/mol K): 36.943
Atomization energy at 0 K (kcal/mol): -2112.5021459011
Atomization energy at 298.15 K (kcal/mol): -2126.6236084371
Atomization enthalpy at 298.15 K (kcal/mol): -2139.6645004751
Atomization free energy at 298.15 K (kcal/mol): -1958.694669929