Molecule SMILES: CC(=O)C(O)CCO
Rotational constants A, B, C (GHz): 3.7345, 1.06449, 0.88471
Dipole moment mu (Debye): 2.1585
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1287.7035
Zero-point vibrational energy (Hartree): 0.150592
Internal energy at 0 K (Hartree): -422.091726
Internal energy at 298.15 K (Hartree): -422.081981
Enthalpy at 298.15 K (Hartree): -422.081037
Free energy at 298.15 K (Hartree): -422.126905
Heat capacity at 298.15 K (cal/mol K): 33.767
Atomization energy at 0 K (kcal/mol): -1670.0518250911
Atomization energy at 298.15 K (kcal/mol): -1679.933836823
Atomization enthalpy at 298.15 K (kcal/mol): -1690.010376345
Atomization free energy at 298.15 K (kcal/mol): -1551.487137086