Molecule SMILES: CC1C2CC1C(CO)=C2
Rotational constants A, B, C (GHz): 3.88667, 1.00539, 0.96592
Dipole moment mu (Debye): 1.5132
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1333.2462
Zero-point vibrational energy (Hartree): 0.182764
Internal energy at 0 K (Hartree): -387.052862
Internal energy at 298.15 K (Hartree): -387.044103
Enthalpy at 298.15 K (Hartree): -387.043159
Free energy at 298.15 K (Hartree): -387.086296
Heat capacity at 298.15 K (cal/mol K): 33.855
Atomization energy at 0 K (kcal/mol): -2014.8253499791
Atomization energy at 298.15 K (kcal/mol): -2027.9936263441
Atomization enthalpy at 298.15 K (kcal/mol): -2039.848526372
Atomization free energy at 298.15 K (kcal/mol): -1873.1796259361