Molecule SMILES: CC12CC3=CCC1(O)C23
Rotational constants A, B, C (GHz): 2.43761, 2.10507, 1.3393
Dipole moment mu (Debye): 0.7043
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 984.955
Zero-point vibrational energy (Hartree): 0.158166
Internal energy at 0 K (Hartree): -385.78984
Internal energy at 298.15 K (Hartree): -385.78184
Enthalpy at 298.15 K (Hartree): -385.780896
Free energy at 298.15 K (Hartree): -385.82153
Heat capacity at 298.15 K (cal/mol K): 32.47
Atomization energy at 0 K (kcal/mol): -1850.1192976951
Atomization energy at 298.15 K (kcal/mol): -1861.9867479031
Atomization enthalpy at 298.15 K (kcal/mol): -1872.655655921
Atomization free energy at 298.15 K (kcal/mol): -1720.7501597281