Molecule SMILES: C1CC1C2=CC(=O)CC2
Rotational constants A, B, C (GHz): 4.63379, 0.92829, 0.83179
Dipole moment mu (Debye): 4.6294
Isotropic polarizability alpha (Bohr^3): 87.08
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1394.867
Zero-point vibrational energy (Hartree): 0.160273
Internal energy at 0 K (Hartree): -385.92431
Internal energy at 298.15 K (Hartree): -385.916044
Enthalpy at 298.15 K (Hartree): -385.915099
Free energy at 298.15 K (Hartree): -385.958042
Heat capacity at 298.15 K (cal/mol K): 31.183
Atomization energy at 0 K (kcal/mol): -1934.500432925
Atomization energy at 298.15 K (kcal/mol): -1946.2009657391
Atomization enthalpy at 298.15 K (kcal/mol): -1956.869246248
Atomization free energy at 298.15 K (kcal/mol): -1806.4126683361