Molecule SMILES: Cc1cc(=O)cco1
Rotational constants A, B, C (GHz): 3.96283, 1.83786, 1.26542
Dipole moment mu (Debye): 4.3144
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 908.1352
Zero-point vibrational energy (Hartree): 0.108017
Internal energy at 0 K (Hartree): -382.596358
Internal energy at 298.15 K (Hartree): -382.589508
Enthalpy at 298.15 K (Hartree): -382.588564
Free energy at 298.15 K (Hartree): -382.627431
Heat capacity at 298.15 K (cal/mol K): 25.523
Atomization energy at 0 K (kcal/mol): -1496.5650393701
Atomization energy at 298.15 K (kcal/mol): -1504.7101061901
Atomization enthalpy at 298.15 K (kcal/mol): -1512.414661692
Atomization free energy at 298.15 K (kcal/mol): -1402.421746627