Molecule SMILES: CC(=O)C1C(O)CC1O
Rotational constants A, B, C (GHz): 1.9824, 1.65844, 1.15885
Dipole moment mu (Debye): 1.8938
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1134.2243
Zero-point vibrational energy (Hartree): 0.157582
Internal energy at 0 K (Hartree): -460.170699
Internal energy at 298.15 K (Hartree): -460.161336
Enthalpy at 298.15 K (Hartree): -460.160392
Free energy at 298.15 K (Hartree): -460.205875
Heat capacity at 298.15 K (cal/mol K): 34.697
Atomization energy at 0 K (kcal/mol): -1815.7600424001
Atomization energy at 298.15 K (kcal/mol): -1826.770942823
Atomization enthalpy at 298.15 K (kcal/mol): -1837.439850841
Atomization free energy at 298.15 K (kcal/mol): -1688.0663534631