Molecule SMILES: CC(=O)C1=CCC(=O)C1
Rotational constants A, B, C (GHz): 3.79086, 1.02155, 0.81681
Dipole moment mu (Debye): 0.6143
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1346.9453
Zero-point vibrational energy (Hartree): 0.133857
Internal energy at 0 K (Hartree): -421.883983
Internal energy at 298.15 K (Hartree): -421.875204
Enthalpy at 298.15 K (Hartree): -421.87426
Free energy at 298.15 K (Hartree): -421.918397
Heat capacity at 298.15 K (cal/mol K): 31.712
Atomization energy at 0 K (kcal/mol): -1772.8616446331
Atomization energy at 298.15 K (kcal/mol): -1782.4625323331
Atomization enthalpy at 298.15 K (kcal/mol): -1791.945448341
Atomization free energy at 298.15 K (kcal/mol): -1658.3167792821