Molecule SMILES: c1ccc(c(c1)N)O
Rotational constants A, B, C (GHz): 3.35526, 2.2367, 1.34384
Dipole moment mu (Debye): 1.3825
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 867.0465
Zero-point vibrational energy (Hartree): 0.121239
Internal energy at 0 K (Hartree): -362.731421
Internal energy at 298.15 K (Hartree): -362.724498
Enthalpy at 298.15 K (Hartree): -362.723554
Free energy at 298.15 K (Hartree): -362.761949
Heat capacity at 298.15 K (cal/mol K): 27.764
Atomization energy at 0 K (kcal/mol): -1569.047348942
Atomization energy at 298.15 K (kcal/mol): -1578.035160349
Atomization enthalpy at 298.15 K (kcal/mol): -1586.332711856
Atomization free energy at 298.15 K (kcal/mol): -1467.824499661