Molecule SMILES: C1COC(OC1)CCO
Rotational constants A, B, C (GHz): 4.1327, 0.83498, 0.73044
Dipole moment mu (Debye): 2.5512
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1567.8512
Zero-point vibrational energy (Hartree): 0.183276
Internal energy at 0 K (Hartree): -461.36434
Internal energy at 298.15 K (Hartree): -461.355225
Enthalpy at 298.15 K (Hartree): -461.354281
Free energy at 298.15 K (Hartree): -461.398731
Heat capacity at 298.15 K (cal/mol K): 33.91
Atomization energy at 0 K (kcal/mol): -1936.9288927551
Atomization energy at 298.15 K (kcal/mol): -1949.872520898
Atomization enthalpy at 298.15 K (kcal/mol): -1961.727420926
Atomization free energy at 298.15 K (kcal/mol): -1795.371647481