Molecule SMILES: CC1OCOC2C(O)C12
Rotational constants A, B, C (GHz): 2.1872, 1.89631, 1.38719
Dipole moment mu (Debye): 2.4155
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1007.6162
Zero-point vibrational energy (Hartree): 0.159915
Internal energy at 0 K (Hartree): -460.142228
Internal energy at 298.15 K (Hartree): -460.134091
Enthalpy at 298.15 K (Hartree): -460.133147
Free energy at 298.15 K (Hartree): -460.174552
Heat capacity at 298.15 K (cal/mol K): 31.841
Atomization energy at 0 K (kcal/mol): -1797.8942336611
Atomization energy at 298.15 K (kcal/mol): -1809.674460118
Atomization enthalpy at 298.15 K (kcal/mol): -1820.343368136
Atomization free energy at 298.15 K (kcal/mol): -1668.410889056