Molecule SMILES: CC1OCCOCCO1
Rotational constants A, B, C (GHz): 2.40194, 1.54505, 1.08876
Dipole moment mu (Debye): 1.36
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1174.7126
Zero-point vibrational energy (Hartree): 0.183193
Internal energy at 0 K (Hartree): -461.351595
Internal energy at 298.15 K (Hartree): -461.342929
Enthalpy at 298.15 K (Hartree): -461.341985
Free energy at 298.15 K (Hartree): -461.384598
Heat capacity at 298.15 K (cal/mol K): 33.531
Atomization energy at 0 K (kcal/mol): -1928.9312905501
Atomization energy at 298.15 K (kcal/mol): -1942.156670234
Atomization enthalpy at 298.15 K (kcal/mol): -1954.011570262
Atomization free energy at 298.15 K (kcal/mol): -1786.5030627841