Molecule SMILES: CCC1=CC(=O)CC1O
Rotational constants A, B, C (GHz): 2.83191, 1.15521, 0.89725
Dipole moment mu (Debye): 3.6934
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1318.2122
Zero-point vibrational energy (Hartree): 0.158439
Internal energy at 0 K (Hartree): -423.06869
Internal energy at 298.15 K (Hartree): -423.059433
Enthalpy at 298.15 K (Hartree): -423.058489
Free energy at 298.15 K (Hartree): -423.103428
Heat capacity at 298.15 K (cal/mol K): 33.917
Atomization energy at 0 K (kcal/mol): -1888.4243295821
Atomization energy at 298.15 K (kcal/mol): -1899.5023734681
Atomization enthalpy at 298.15 K (kcal/mol): -1910.1712814861
Atomization free energy at 298.15 K (kcal/mol): -1760.7118153751