Molecule SMILES: Cc1cnc(nc1C)C
Rotational constants A, B, C (GHz): 3.01823, 1.37555, 0.96173
Dipole moment mu (Debye): 2.2685
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1250.2409
Zero-point vibrational energy (Hartree): 0.158839
Internal energy at 0 K (Hartree): -382.15312
Internal energy at 298.15 K (Hartree): -382.143806
Enthalpy at 298.15 K (Hartree): -382.142862
Free energy at 298.15 K (Hartree): -382.188352
Heat capacity at 298.15 K (cal/mol K): 33.375
Atomization energy at 0 K (kcal/mol): -1917.205657376
Atomization energy at 298.15 K (kcal/mol): -1928.247933249
Atomization enthalpy at 298.15 K (kcal/mol): -1938.916841267
Atomization free energy at 298.15 K (kcal/mol): -1789.6989661211