Molecule SMILES: CC1C(O)C(O)CC1=O
Rotational constants A, B, C (GHz): 2.24108, 1.58081, 1.17884
Dipole moment mu (Debye): 1.0875
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1098.2605
Zero-point vibrational energy (Hartree): 0.158289
Internal energy at 0 K (Hartree): -460.191484
Internal energy at 298.15 K (Hartree): -460.182361
Enthalpy at 298.15 K (Hartree): -460.181417
Free energy at 298.15 K (Hartree): -460.225452
Heat capacity at 298.15 K (cal/mol K): 34.481
Atomization energy at 0 K (kcal/mol): -1828.8028169651
Atomization energy at 298.15 K (kcal/mol): -1839.9643195481
Atomization enthalpy at 298.15 K (kcal/mol): -1850.6332275661
Atomization free energy at 298.15 K (kcal/mol): -1700.3510971561