Molecule SMILES: CC1C(CO)C(O)C1=O
Rotational constants A, B, C (GHz): 2.11036, 1.51106, 1.05085
Dipole moment mu (Debye): 2.1224
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1181.2747
Zero-point vibrational energy (Hartree): 0.157673
Internal energy at 0 K (Hartree): -460.163021
Internal energy at 298.15 K (Hartree): -460.153492
Enthalpy at 298.15 K (Hartree): -460.152547
Free energy at 298.15 K (Hartree): -460.197257
Heat capacity at 298.15 K (cal/mol K): 35.009
Atomization energy at 0 K (kcal/mol): -1810.9420282981
Atomization energy at 298.15 K (kcal/mol): -1821.8487622271
Atomization enthalpy at 298.15 K (kcal/mol): -1832.5170427361
Atomization free energy at 298.15 K (kcal/mol): -1682.658480901