Molecule SMILES: Cc1cnc[nH]c1=NC
Rotational constants A, B, C (GHz): 2.48195, 1.60409, 0.98628
Dipole moment mu (Debye): 2.247
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1187.9282
Zero-point vibrational energy (Hartree): 0.149211
Internal energy at 0 K (Hartree): -398.1765
Internal energy at 298.15 K (Hartree): -398.167988
Enthalpy at 298.15 K (Hartree): -398.167043
Free energy at 298.15 K (Hartree): -398.20946
Heat capacity at 298.15 K (cal/mol K): 31.748
Atomization energy at 0 K (kcal/mol): -1783.272646452
Atomization energy at 298.15 K (kcal/mol): -1793.92900429
Atomization enthalpy at 298.15 K (kcal/mol): -1804.004288794
Atomization free energy at 298.15 K (kcal/mol): -1660.717628716