Molecule SMILES: CC(=O)c1cc([nH]c1)O
Rotational constants A, B, C (GHz): 4.26774, 1.01122, 0.82169
Dipole moment mu (Debye): 4.0736
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1328.8297
Zero-point vibrational energy (Hartree): 0.123881
Internal energy at 0 K (Hartree): -437.946376
Internal energy at 298.15 K (Hartree): -437.937607
Enthalpy at 298.15 K (Hartree): -437.936662
Free energy at 298.15 K (Hartree): -437.980085
Heat capacity at 298.15 K (cal/mol K): 32.119
Atomization energy at 0 K (kcal/mol): -1663.409642326
Atomization energy at 298.15 K (kcal/mol): -1672.1276248631
Atomization enthalpy at 298.15 K (kcal/mol): -1681.016917357
Atomization free energy at 298.15 K (kcal/mol): -1554.799757097