Molecule SMILES: CC1=CC2C(CO)C2C1
Rotational constants A, B, C (GHz): 2.60796, 1.21264, 1.06048
Dipole moment mu (Debye): 1.9139
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1256.9422
Zero-point vibrational energy (Hartree): 0.183023
Internal energy at 0 K (Hartree): -387.089282
Internal energy at 298.15 K (Hartree): -387.080336
Enthalpy at 298.15 K (Hartree): -387.079392
Free energy at 298.15 K (Hartree): -387.123009
Heat capacity at 298.15 K (cal/mol K): 34.303
Atomization energy at 0 K (kcal/mol): -2037.6792277591
Atomization energy at 298.15 K (kcal/mol): -2050.7301599411
Atomization enthalpy at 298.15 K (kcal/mol): -2062.585059969
Atomization free energy at 298.15 K (kcal/mol): -1896.2173638531