Molecule SMILES: Cc1cccnc1C
Rotational constants A, B, C (GHz): 3.18924, 2.24616, 1.33972
Dipole moment mu (Debye): 2.0205
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 917.1329
Zero-point vibrational energy (Hartree): 0.143633
Internal energy at 0 K (Hartree): -326.801926
Internal energy at 298.15 K (Hartree): -326.794486
Enthalpy at 298.15 K (Hartree): -326.793542
Free energy at 298.15 K (Hartree): -326.833394
Heat capacity at 298.15 K (cal/mol K): 28.087
Atomization energy at 0 K (kcal/mol): -1749.623103836
Atomization energy at 298.15 K (kcal/mol): -1760.0642260871
Atomization enthalpy at 298.15 K (kcal/mol): -1769.547769604
Atomization free energy at 298.15 K (kcal/mol): -1635.8751749151