Molecule SMILES: CN=c1ccnc(o1)N
Rotational constants A, B, C (GHz): 2.86993, 1.46023, 0.97402
Dipole moment mu (Debye): 3.1976
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1166.7317
Zero-point vibrational energy (Hartree): 0.124975
Internal energy at 0 K (Hartree): -434.112524
Internal energy at 298.15 K (Hartree): -434.104034
Enthalpy at 298.15 K (Hartree): -434.10309
Free energy at 298.15 K (Hartree): -434.145952
Heat capacity at 298.15 K (cal/mol K): 31.1
Atomization energy at 0 K (kcal/mol): -1606.793897819
Atomization energy at 298.15 K (kcal/mol): -1615.686327858
Atomization enthalpy at 298.15 K (kcal/mol): -1624.576247861
Atomization free energy at 298.15 K (kcal/mol): -1497.647492395