Molecule SMILES: OCC1COC11CC1O
Rotational constants A, B, C (GHz): 2.5251, 1.17715, 0.9828
Dipole moment mu (Debye): 2.5829
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1264.6043
Zero-point vibrational energy (Hartree): 0.157324
Internal energy at 0 K (Hartree): -460.107246
Internal energy at 298.15 K (Hartree): -460.09787
Enthalpy at 298.15 K (Hartree): -460.096925
Free energy at 298.15 K (Hartree): -460.141807
Heat capacity at 298.15 K (cal/mol K): 34.41
Atomization energy at 0 K (kcal/mol): -1775.9427138231
Atomization energy at 298.15 K (kcal/mol): -1786.945456629
Atomization enthalpy at 298.15 K (kcal/mol): -1797.6137371381
Atomization free energy at 298.15 K (kcal/mol): -1647.863106851