Molecule SMILES: Cc1cc([nH]c1C)N
Rotational constants A, B, C (GHz): 3.47785, 1.6773, 1.1523
Dipole moment mu (Debye): 1.4567
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.1709
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1051.7221
Zero-point vibrational energy (Hartree): 0.153964
Internal energy at 0 K (Hartree): -344.029965
Internal energy at 298.15 K (Hartree): -344.020897
Enthalpy at 298.15 K (Hartree): -344.019952
Free energy at 298.15 K (Hartree): -344.063644
Heat capacity at 298.15 K (cal/mol K): 32.605
Atomization energy at 0 K (kcal/mol): -1743.7728374291
Atomization energy at 298.15 K (kcal/mol): -1754.0803002631
Atomization enthalpy at 298.15 K (kcal/mol): -1764.156212276
Atomization free energy at 298.15 K (kcal/mol): -1624.4187431021