Molecule SMILES: Cc1cc([nH]c(=O)c1)O
Rotational constants A, B, C (GHz): 1.95297, 1.77185, 0.93437
Dipole moment mu (Debye): 3.5387
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1195.6819
Zero-point vibrational energy (Hartree): 0.124469
Internal energy at 0 K (Hartree): -437.967953
Internal energy at 298.15 K (Hartree): -437.959471
Enthalpy at 298.15 K (Hartree): -437.958526
Free energy at 298.15 K (Hartree): -438.001103
Heat capacity at 298.15 K (cal/mol K): 31.511
Atomization energy at 0 K (kcal/mol): -1676.9494040191
Atomization energy at 298.15 K (kcal/mol): -1685.847481639
Atomization enthalpy at 298.15 K (kcal/mol): -1694.7367741331
Atomization free energy at 298.15 K (kcal/mol): -1567.9887412591