Molecule SMILES: CNc1c(c[nH]n1)N
Rotational constants A, B, C (GHz): 3.27657, 1.92035, 1.22749
Dipole moment mu (Debye): 2.1758
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.178
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 960.9366
Zero-point vibrational energy (Hartree): 0.132705
Internal energy at 0 K (Hartree): -376.107465
Internal energy at 298.15 K (Hartree): -376.099174
Enthalpy at 298.15 K (Hartree): -376.09823
Free energy at 298.15 K (Hartree): -376.140099
Heat capacity at 298.15 K (cal/mol K): 29.899
Atomization energy at 0 K (kcal/mol): -1495.196442241
Atomization energy at 298.15 K (kcal/mol): -1504.213119062
Atomization enthalpy at 298.15 K (kcal/mol): -1513.103666574
Atomization free energy at 298.15 K (kcal/mol): -1387.941348943