Molecule SMILES: CC1=CCC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 2.81536, 1.33024, 0.95624
Dipole moment mu (Debye): 4.4935
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 1213.8813
Zero-point vibrational energy (Hartree): 0.134463
Internal energy at 0 K (Hartree): -421.870938
Internal energy at 298.15 K (Hartree): -421.862277
Enthalpy at 298.15 K (Hartree): -421.861333
Free energy at 298.15 K (Hartree): -421.905198
Heat capacity at 298.15 K (cal/mol K): 31.532
Atomization energy at 0 K (kcal/mol): -1764.6757897281
Atomization energy at 298.15 K (kcal/mol): -1774.3507234901
Atomization enthalpy at 298.15 K (kcal/mol): -1783.8336394981
Atomization free energy at 298.15 K (kcal/mol): -1650.034287991