Molecule SMILES: Cc1cc(n[nH]1)NC=N
Rotational constants A, B, C (GHz): 3.80381, 1.05889, 0.83261
Dipole moment mu (Debye): 1.2433
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1349.2837
Zero-point vibrational energy (Hartree): 0.1381
Internal energy at 0 K (Hartree): -414.22239
Internal energy at 298.15 K (Hartree): -414.213618
Enthalpy at 298.15 K (Hartree): -414.212674
Free energy at 298.15 K (Hartree): -414.256649
Heat capacity at 298.15 K (cal/mol K): 31.689
Atomization energy at 0 K (kcal/mol): -1663.4648631181
Atomization energy at 298.15 K (kcal/mol): -1673.068888363
Atomization enthalpy at 298.15 K (kcal/mol): -1682.551804371
Atomization free energy at 298.15 K (kcal/mol): -1548.10235354