Molecule SMILES: CCc1cncc(n1)N
Rotational constants A, B, C (GHz): 2.84582, 1.28834, 0.94274
Dipole moment mu (Debye): 1.9991
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1261.6823
Zero-point vibrational energy (Hartree): 0.149584
Internal energy at 0 K (Hartree): -398.196251
Internal energy at 298.15 K (Hartree): -398.187789
Enthalpy at 298.15 K (Hartree): -398.186845
Free energy at 298.15 K (Hartree): -398.22976
Heat capacity at 298.15 K (cal/mol K): 31.954
Atomization energy at 0 K (kcal/mol): -1795.6665767111
Atomization energy at 298.15 K (kcal/mol): -1806.3543099991
Atomization enthalpy at 298.15 K (kcal/mol): -1816.430222012
Atomization free energy at 298.15 K (kcal/mol): -1673.456061416