Molecule SMILES: Cc1cc(oc(=O)n1)O
Rotational constants A, B, C (GHz): 2.10208, 1.81345, 0.97946
Dipole moment mu (Debye): 4.6163
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1124.6551
Zero-point vibrational energy (Hartree): 0.099838
Internal energy at 0 K (Hartree): -473.901765
Internal energy at 298.15 K (Hartree): -473.893641
Enthalpy at 298.15 K (Hartree): -473.892697
Free energy at 298.15 K (Hartree): -473.935533
Heat capacity at 298.15 K (cal/mol K): 29.295
Atomization energy at 0 K (kcal/mol): -1499.0826054781
Atomization energy at 298.15 K (kcal/mol): -1506.427598323
Atomization enthalpy at 298.15 K (kcal/mol): -1514.131526316
Atomization free energy at 298.15 K (kcal/mol): -1403.62468138