Molecule SMILES: COC(=O)C(O)CCO
Rotational constants A, B, C (GHz): 2.89455, 0.82175, 0.68
Dipole moment mu (Debye): 1.7891
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1647.8579
Zero-point vibrational energy (Hartree): 0.15634
Internal energy at 0 K (Hartree): -497.323063
Internal energy at 298.15 K (Hartree): -497.312274
Enthalpy at 298.15 K (Hartree): -497.31133
Free energy at 298.15 K (Hartree): -497.360098
Heat capacity at 298.15 K (cal/mol K): 36.719
Atomization energy at 0 K (kcal/mol): -1774.6939709131
Atomization energy at 298.15 K (kcal/mol): -1784.8094159931
Atomization enthalpy at 298.15 K (kcal/mol): -1795.4783240111
Atomization free energy at 298.15 K (kcal/mol): -1647.9107975351