Molecule SMILES: CC1=CC(CC=O)OC1
Rotational constants A, B, C (GHz): 5.17852, 0.78799, 0.7188
Dipole moment mu (Debye): 4.2915
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1568.8902
Zero-point vibrational energy (Hartree): 0.157146
Internal energy at 0 K (Hartree): -423.045173
Internal energy at 298.15 K (Hartree): -423.035731
Enthalpy at 298.15 K (Hartree): -423.034787
Free energy at 298.15 K (Hartree): -423.080706
Heat capacity at 298.15 K (cal/mol K): 33.153
Atomization energy at 0 K (kcal/mol): -1873.667200429
Atomization energy at 298.15 K (kcal/mol): -1884.6291551501
Atomization enthalpy at 298.15 K (kcal/mol): -1895.298063168
Atomization free energy at 298.15 K (kcal/mol): -1746.4535558771