Molecule SMILES: CC1=CC(=O)C2C(O)C12
Rotational constants A, B, C (GHz): 2.24206, 1.67533, 1.23036
Dipole moment mu (Debye): 4.0959
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1062.0241
Zero-point vibrational energy (Hartree): 0.135535
Internal energy at 0 K (Hartree): -421.846211
Internal energy at 298.15 K (Hartree): -421.838085
Enthalpy at 298.15 K (Hartree): -421.83714
Free energy at 298.15 K (Hartree): -421.878769
Heat capacity at 298.15 K (cal/mol K): 31.159
Atomization energy at 0 K (kcal/mol): -1749.1593746851
Atomization energy at 298.15 K (kcal/mol): -1759.170025762
Atomization enthalpy at 298.15 K (kcal/mol): -1768.652314261
Atomization free energy at 298.15 K (kcal/mol): -1633.44985263