Molecule SMILES: CC1C2C1C(C)=CC2=O
Rotational constants A, B, C (GHz): 1.90338, 1.74652, 0.98654
Dipole moment mu (Debye): 4.2599
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1231.1212
Zero-point vibrational energy (Hartree): 0.159022
Internal energy at 0 K (Hartree): -385.927073
Internal energy at 298.15 K (Hartree): -385.918503
Enthalpy at 298.15 K (Hartree): -385.917559
Free energy at 298.15 K (Hartree): -385.960041
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1936.2342402921
Atomization energy at 298.15 K (kcal/mol): -1947.7440103701
Atomization enthalpy at 298.15 K (kcal/mol): -1958.412918388
Atomization free energy at 298.15 K (kcal/mol): -1807.6670588271