Molecule SMILES: CC1C(CC11CO1)C=O
Rotational constants A, B, C (GHz): 3.24176, 1.04586, 0.87589
Dipole moment mu (Debye): 2.0447
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1329.4291
Zero-point vibrational energy (Hartree): 0.157023
Internal energy at 0 K (Hartree): -423.00704
Internal energy at 298.15 K (Hartree): -422.998014
Enthalpy at 298.15 K (Hartree): -422.997069
Free energy at 298.15 K (Hartree): -423.04131
Heat capacity at 298.15 K (cal/mol K): 33.153
Atomization energy at 0 K (kcal/mol): -1849.7383997321
Atomization energy at 298.15 K (kcal/mol): -1860.9613981971
Atomization enthalpy at 298.15 K (kcal/mol): -1871.6296787061
Atomization free energy at 298.15 K (kcal/mol): -1721.7322113131