Molecule SMILES: OC1C2OCCC(O)C12
Rotational constants A, B, C (GHz): 2.14631, 1.89089, 1.36564
Dipole moment mu (Debye): 2.0911
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1005.0732
Zero-point vibrational energy (Hartree): 0.160966
Internal energy at 0 K (Hartree): -460.140828
Internal energy at 298.15 K (Hartree): -460.132938
Enthalpy at 298.15 K (Hartree): -460.131994
Free energy at 298.15 K (Hartree): -460.172954
Heat capacity at 298.15 K (cal/mol K): 31.643
Atomization energy at 0 K (kcal/mol): -1797.0157210611
Atomization energy at 298.15 K (kcal/mol): -1808.9509422411
Atomization enthalpy at 298.15 K (kcal/mol): -1819.6198502591
Atomization free energy at 298.15 K (kcal/mol): -1667.408129674