Molecule SMILES: Cc1cccc(c1N)O
Rotational constants A, B, C (GHz): 2.2959, 1.79403, 1.01452
Dipole moment mu (Debye): 1.2669
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.1872
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1147.6347
Zero-point vibrational energy (Hartree): 0.148904
Internal energy at 0 K (Hartree): -402.024891
Internal energy at 298.15 K (Hartree): -402.016394
Enthalpy at 298.15 K (Hartree): -402.01545
Free energy at 298.15 K (Hartree): -402.057257
Heat capacity at 298.15 K (cal/mol K): 33.604
Atomization energy at 0 K (kcal/mol): -1849.01174431
Atomization energy at 298.15 K (kcal/mol): -1859.678142292
Atomization enthalpy at 298.15 K (kcal/mol): -1869.754054305
Atomization free energy at 298.15 K (kcal/mol): -1726.444176394