Molecule SMILES: c1ccc(cc1)N
Rotational constants A, B, C (GHz): 5.63915, 2.59726, 1.78123
Dipole moment mu (Debye): 1.6318
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 683.6836
Zero-point vibrational energy (Hartree): 0.116849
Internal energy at 0 K (Hartree): -287.509315
Internal energy at 298.15 K (Hartree): -287.503525
Enthalpy at 298.15 K (Hartree): -287.502581
Free energy at 298.15 K (Hartree): -287.538453
Heat capacity at 298.15 K (cal/mol K): 23.173
Atomization energy at 0 K (kcal/mol): -1470.197738699
Atomization energy at 298.15 K (kcal/mol): -1479.007965059
Atomization enthalpy at 298.15 K (kcal/mol): -1486.71314807
Atomization free energy at 298.15 K (kcal/mol): -1377.485793985