Molecule SMILES: Cc1ccc(cc1N)O
Rotational constants A, B, C (GHz): 3.0718, 1.3118, 0.92533
Dipole moment mu (Debye): 1.1663
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.1924
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1237.6501
Zero-point vibrational energy (Hartree): 0.148869
Internal energy at 0 K (Hartree): -402.025589
Internal energy at 298.15 K (Hartree): -402.017114
Enthalpy at 298.15 K (Hartree): -402.01617
Free energy at 298.15 K (Hartree): -402.057978
Heat capacity at 298.15 K (cal/mol K): 33.622
Atomization energy at 0 K (kcal/mol): -1849.4497455921
Atomization energy at 298.15 K (kcal/mol): -1860.1299487721
Atomization enthalpy at 298.15 K (kcal/mol): -1870.205860785
Atomization free energy at 298.15 K (kcal/mol): -1726.896610383