Molecule SMILES: c1c[nH]cc(c1=O)O
Rotational constants A, B, C (GHz): 3.36667, 2.29138, 1.36342
Dipole moment mu (Debye): 7.3026
Isotropic polarizability alpha (Bohr^3): 64.46
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 825.5359
Zero-point vibrational energy (Hartree): 0.097594
Internal energy at 0 K (Hartree): -398.647694
Internal energy at 298.15 K (Hartree): -398.64109
Enthalpy at 298.15 K (Hartree): -398.640146
Free energy at 298.15 K (Hartree): -398.678207
Heat capacity at 298.15 K (cal/mol K): 25.533
Atomization energy at 0 K (kcal/mol): -1380.17467005
Atomization energy at 298.15 K (kcal/mol): -1387.5849238311
Atomization enthalpy at 298.15 K (kcal/mol): -1394.696483328
Atomization free energy at 298.15 K (kcal/mol): -1292.057346234