Molecule SMILES: CC1CC(O)C=C1C=O
Rotational constants A, B, C (GHz): 2.93962, 1.13909, 0.8784
Dipole moment mu (Debye): 3.2536
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1314.8476
Zero-point vibrational energy (Hartree): 0.158351
Internal energy at 0 K (Hartree): -423.05286
Internal energy at 298.15 K (Hartree): -423.043718
Enthalpy at 298.15 K (Hartree): -423.042774
Free energy at 298.15 K (Hartree): -423.086907
Heat capacity at 298.15 K (cal/mol K): 33.745
Atomization energy at 0 K (kcal/mol): -1878.4908621121
Atomization energy at 298.15 K (kcal/mol): -1889.641069533
Atomization enthalpy at 298.15 K (kcal/mol): -1900.309977551
Atomization free energy at 298.15 K (kcal/mol): -1750.344739186