Molecule SMILES: Cc1cccnc1
Rotational constants A, B, C (GHz): 5.72119, 2.5835, 1.79964
Dipole moment mu (Debye): 2.344
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 688.9823
Zero-point vibrational energy (Hartree): 0.115957
Internal energy at 0 K (Hartree): -287.506415
Internal energy at 298.15 K (Hartree): -287.500353
Enthalpy at 298.15 K (Hartree): -287.499409
Free energy at 298.15 K (Hartree): -287.536739
Heat capacity at 298.15 K (cal/mol K): 22.184
Atomization energy at 0 K (kcal/mol): -1468.377962599
Atomization energy at 298.15 K (kcal/mol): -1477.0175065111
Atomization enthalpy at 298.15 K (kcal/mol): -1484.722689522
Atomization free energy at 298.15 K (kcal/mol): -1376.410243559