Molecule SMILES: Cc1ccc([nH]1)NC
Rotational constants A, B, C (GHz): 4.85597, 1.30974, 1.10886
Dipole moment mu (Debye): 1.2903
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.1781
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1116.9229
Zero-point vibrational energy (Hartree): 0.154862
Internal energy at 0 K (Hartree): -344.01757
Internal energy at 298.15 K (Hartree): -344.00904
Enthalpy at 298.15 K (Hartree): -344.008096
Free energy at 298.15 K (Hartree): -344.050923
Heat capacity at 298.15 K (cal/mol K): 30.987
Atomization energy at 0 K (kcal/mol): -1735.994863374
Atomization energy at 298.15 K (kcal/mol): -1746.6399260501
Atomization enthalpy at 298.15 K (kcal/mol): -1756.716465572
Atomization free energy at 298.15 K (kcal/mol): -1616.436201113