Molecule SMILES: CCC1=CC(=O)C(O)C1
Rotational constants A, B, C (GHz): 3.34787, 1.01788, 0.8388
Dipole moment mu (Debye): 3.9079
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1395.5579
Zero-point vibrational energy (Hartree): 0.15881
Internal energy at 0 K (Hartree): -423.070307
Internal energy at 298.15 K (Hartree): -423.061219
Enthalpy at 298.15 K (Hartree): -423.060275
Free energy at 298.15 K (Hartree): -423.104816
Heat capacity at 298.15 K (cal/mol K): 33.434
Atomization energy at 0 K (kcal/mol): -1889.4390116351
Atomization energy at 298.15 K (kcal/mol): -1900.6231045421
Atomization enthalpy at 298.15 K (kcal/mol): -1911.29201256
Atomization free energy at 298.15 K (kcal/mol): -1761.5827978671