Molecule SMILES: Cc1cc([nH]c1C=O)O
Rotational constants A, B, C (GHz): 2.24991, 1.4617, 0.89094
Dipole moment mu (Debye): 4.4907
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1239.7723
Zero-point vibrational energy (Hartree): 0.12418
Internal energy at 0 K (Hartree): -437.949913
Internal energy at 298.15 K (Hartree): -437.941217
Enthalpy at 298.15 K (Hartree): -437.940272
Free energy at 298.15 K (Hartree): -437.983521
Heat capacity at 298.15 K (cal/mol K): 31.75
Atomization energy at 0 K (kcal/mol): -1665.629141659
Atomization energy at 298.15 K (kcal/mol): -1674.392932353
Atomization enthalpy at 298.15 K (kcal/mol): -1683.282224847
Atomization free energy at 298.15 K (kcal/mol): -1556.955878021