Molecule SMILES: CC1=CC(O)C(C1)C=O
Rotational constants A, B, C (GHz): 1.93197, 1.48402, 0.95686
Dipole moment mu (Debye): 2.4612
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1265.77
Zero-point vibrational energy (Hartree): 0.157834
Internal energy at 0 K (Hartree): -423.053382
Internal energy at 298.15 K (Hartree): -423.044128
Enthalpy at 298.15 K (Hartree): -423.043184
Free energy at 298.15 K (Hartree): -423.088231
Heat capacity at 298.15 K (cal/mol K): 33.786
Atomization energy at 0 K (kcal/mol): -1878.8184218101
Atomization energy at 298.15 K (kcal/mol): -1889.898348223
Atomization enthalpy at 298.15 K (kcal/mol): -1900.567256241
Atomization free energy at 298.15 K (kcal/mol): -1751.175561102