Molecule SMILES: CCC1=CC(OC1)C=O
Rotational constants A, B, C (GHz): 3.0862, 0.98787, 0.95247
Dipole moment mu (Debye): 3.5526
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1353.7207
Zero-point vibrational energy (Hartree): 0.157581
Internal energy at 0 K (Hartree): -423.03921
Internal energy at 298.15 K (Hartree): -423.029942
Enthalpy at 298.15 K (Hartree): -423.028998
Free energy at 298.15 K (Hartree): -423.074377
Heat capacity at 298.15 K (cal/mol K): 32.855
Atomization energy at 0 K (kcal/mol): -1869.9253642621
Atomization energy at 298.15 K (kcal/mol): -1880.9965055491
Atomization enthalpy at 298.15 K (kcal/mol): -1891.665413567
Atomization free energy at 298.15 K (kcal/mol): -1742.4820514161