Molecule SMILES: Cc1ccc(nc1)N
Rotational constants A, B, C (GHz): 5.62859, 1.50652, 1.19841
Dipole moment mu (Debye): 1.8469
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 989.2595
Zero-point vibrational energy (Hartree): 0.132847
Internal energy at 0 K (Hartree): -342.859894
Internal energy at 298.15 K (Hartree): -342.85253
Enthalpy at 298.15 K (Hartree): -342.851586
Free energy at 298.15 K (Hartree): -342.891471
Heat capacity at 298.15 K (cal/mol K): 28.005
Atomization energy at 0 K (kcal/mol): -1637.394374204
Atomization energy at 298.15 K (kcal/mol): -1646.994006886
Atomization enthalpy at 298.15 K (kcal/mol): -1655.884554398
Atomization free energy at 298.15 K (kcal/mol): -1530.0922177311