Molecule SMILES: Cc1ccc(n1C)N
Rotational constants A, B, C (GHz): 3.35536, 2.00958, 1.28391
Dipole moment mu (Debye): 1.4756
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.1765
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 958.9216
Zero-point vibrational energy (Hartree): 0.154469
Internal energy at 0 K (Hartree): -344.02229
Internal energy at 298.15 K (Hartree): -344.013622
Enthalpy at 298.15 K (Hartree): -344.012678
Free energy at 298.15 K (Hartree): -344.055165
Heat capacity at 298.15 K (cal/mol K): 31.624
Atomization energy at 0 K (kcal/mol): -1738.956705854
Atomization energy at 298.15 K (kcal/mol): -1749.515172288
Atomization enthalpy at 298.15 K (kcal/mol): -1759.59171181
Atomization free energy at 298.15 K (kcal/mol): -1619.098094291