Molecule SMILES: C1COC(O1)C(=O)CO
Rotational constants A, B, C (GHz): 3.36109, 1.03421, 0.97796
Dipole moment mu (Debye): 4.1917
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1257.7771
Zero-point vibrational energy (Hartree): 0.134711
Internal energy at 0 K (Hartree): -496.100587
Internal energy at 298.15 K (Hartree): -496.091637
Enthalpy at 298.15 K (Hartree): -496.090693
Free energy at 298.15 K (Hartree): -496.136183
Heat capacity at 298.15 K (cal/mol K): 30.998
Atomization energy at 0 K (kcal/mol): -1635.4308985431
Atomization energy at 298.15 K (kcal/mol): -1644.923227186
Atomization enthalpy at 298.15 K (kcal/mol): -1654.406143194
Atomization free energy at 298.15 K (kcal/mol): -1521.115701486