Molecule SMILES: CC(=O)C1=CCCC1O
Rotational constants A, B, C (GHz): 2.57872, 1.40084, 0.94978
Dipole moment mu (Debye): 3.7754
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1242.4293
Zero-point vibrational energy (Hartree): 0.158842
Internal energy at 0 K (Hartree): -423.067699
Internal energy at 298.15 K (Hartree): -423.058714
Enthalpy at 298.15 K (Hartree): -423.05777
Free energy at 298.15 K (Hartree): -423.101791
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1887.8024681631
Atomization energy at 298.15 K (kcal/mol): -1899.051194497
Atomization enthalpy at 298.15 K (kcal/mol): -1909.720102515
Atomization free energy at 298.15 K (kcal/mol): -1759.684583142