Molecule SMILES: c1cc([nH]c1)N
Rotational constants A, B, C (GHz): 8.80085, 3.53327, 2.54719
Dipole moment mu (Debye): 1.5102
Isotropic polarizability alpha (Bohr^3): 51.62
HOMO energy (Hartree): -0.185
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 495.5949
Zero-point vibrational energy (Hartree): 0.099063
Internal energy at 0 K (Hartree): -265.441614
Internal energy at 298.15 K (Hartree): -265.436072
Enthalpy at 298.15 K (Hartree): -265.435128
Free energy at 298.15 K (Hartree): -265.470365
Heat capacity at 298.15 K (cal/mol K): 20.507
Atomization energy at 0 K (kcal/mol): -1182.958631494
Atomization energy at 298.15 K (kcal/mol): -1190.14611958
Atomization enthalpy at 298.15 K (kcal/mol): -1196.66593809
Atomization free energy at 298.15 K (kcal/mol): -1105.508333169