Molecule SMILES: CC1=CC(=O)C(=O)CC1
Rotational constants A, B, C (GHz): 2.81846, 1.35295, 0.9514
Dipole moment mu (Debye): 6.0402
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.081
HOMO-LUMO gap (Hartree): 0.1497
Electronic spatial extent r2 (Bohr^2): 1209.9118
Zero-point vibrational energy (Hartree): 0.135501
Internal energy at 0 K (Hartree): -421.880413
Internal energy at 298.15 K (Hartree): -421.871986
Enthalpy at 298.15 K (Hartree): -421.871042
Free energy at 298.15 K (Hartree): -421.913819
Heat capacity at 298.15 K (cal/mol K): 31.074
Atomization energy at 0 K (kcal/mol): -1770.621437503
Atomization energy at 298.15 K (kcal/mol): -1780.443208371
Atomization enthalpy at 298.15 K (kcal/mol): -1789.926124379
Atomization free energy at 298.15 K (kcal/mol): -1655.44404308