Molecule SMILES: CC1=CC(=O)CC(=O)C1
Rotational constants A, B, C (GHz): 1.91723, 1.70778, 0.95368
Dipole moment mu (Debye): 4.2401
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1207.118
Zero-point vibrational energy (Hartree): 0.135003
Internal energy at 0 K (Hartree): -421.892279
Internal energy at 298.15 K (Hartree): -421.883863
Enthalpy at 298.15 K (Hartree): -421.882919
Free energy at 298.15 K (Hartree): -421.925686
Heat capacity at 298.15 K (cal/mol K): 31.217
Atomization energy at 0 K (kcal/mol): -1778.067459297
Atomization energy at 298.15 K (kcal/mol): -1787.8961327641
Atomization enthalpy at 298.15 K (kcal/mol): -1797.3790487721
Atomization free energy at 298.15 K (kcal/mol): -1662.890692383