Molecule SMILES: Cc1ccccc1NC
Rotational constants A, B, C (GHz): 2.45714, 1.51153, 0.94843
Dipole moment mu (Debye): 1.8289
Isotropic polarizability alpha (Bohr^3): 92.27
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1258.6465
Zero-point vibrational energy (Hartree): 0.172799
Internal energy at 0 K (Hartree): -366.083225
Internal energy at 298.15 K (Hartree): -366.07451
Enthalpy at 298.15 K (Hartree): -366.073566
Free energy at 298.15 K (Hartree): -366.116176
Heat capacity at 298.15 K (cal/mol K): 33.751
Atomization energy at 0 K (kcal/mol): -2021.950087165
Atomization energy at 298.15 K (kcal/mol): -2034.257421182
Atomization enthalpy at 298.15 K (kcal/mol): -2045.519325205
Atomization free energy at 298.15 K (kcal/mol): -1886.634673914