Molecule SMILES: OC12CCC1=CC(=O)C2
Rotational constants A, B, C (GHz): 3.22109, 1.39651, 1.16325
Dipole moment mu (Debye): 2.8522
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1067.6518
Zero-point vibrational energy (Hartree): 0.135972
Internal energy at 0 K (Hartree): -421.831799
Internal energy at 298.15 K (Hartree): -421.824104
Enthalpy at 298.15 K (Hartree): -421.82316
Free energy at 298.15 K (Hartree): -421.863862
Heat capacity at 298.15 K (cal/mol K): 30.382
Atomization energy at 0 K (kcal/mol): -1740.1157149771
Atomization energy at 298.15 K (kcal/mol): -1750.3968224331
Atomization enthalpy at 298.15 K (kcal/mol): -1759.879738441
Atomization free energy at 298.15 K (kcal/mol): -1624.095575967