Molecule SMILES: CC12C(O)C1C=CC2=O
Rotational constants A, B, C (GHz): 2.08208, 1.84137, 1.47458
Dipole moment mu (Debye): 3.3333
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 986.1299
Zero-point vibrational energy (Hartree): 0.135455
Internal energy at 0 K (Hartree): -421.84207
Internal energy at 298.15 K (Hartree): -421.833892
Enthalpy at 298.15 K (Hartree): -421.832948
Free energy at 298.15 K (Hartree): -421.874438
Heat capacity at 298.15 K (cal/mol K): 31.418
Atomization energy at 0 K (kcal/mol): -1746.560859916
Atomization energy at 298.15 K (kcal/mol): -1756.538880525
Atomization enthalpy at 298.15 K (kcal/mol): -1766.021796533
Atomization free energy at 298.15 K (kcal/mol): -1630.732111151