Molecule SMILES: C1CC(=O)C=CC(=O)C1
Rotational constants A, B, C (GHz): 3.07146, 1.25538, 0.92329
Dipole moment mu (Debye): 1.6351
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0952
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1211.1163
Zero-point vibrational energy (Hartree): 0.136913
Internal energy at 0 K (Hartree): -421.874834
Internal energy at 298.15 K (Hartree): -421.866798
Enthalpy at 298.15 K (Hartree): -421.865854
Free energy at 298.15 K (Hartree): -421.908551
Heat capacity at 298.15 K (cal/mol K): 29.78
Atomization energy at 0 K (kcal/mol): -1767.1205647921
Atomization energy at 298.15 K (kcal/mol): -1777.1876916791
Atomization enthalpy at 298.15 K (kcal/mol): -1786.670607687
Atomization free energy at 298.15 K (kcal/mol): -1652.1383256681