Molecule SMILES: Cc1c([nH]c(n1)C#N)N
Rotational constants A, B, C (GHz): 3.61175, 1.13184, 0.86823
Dipole moment mu (Debye): 6.7886
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1263.8134
Zero-point vibrational energy (Hartree): 0.113872
Internal energy at 0 K (Hartree): -413.04544
Internal energy at 298.15 K (Hartree): -413.036724
Enthalpy at 298.15 K (Hartree): -413.03578
Free energy at 298.15 K (Hartree): -413.079092
Heat capacity at 298.15 K (cal/mol K): 31.209
Atomization energy at 0 K (kcal/mol): -1552.769765482
Atomization energy at 298.15 K (kcal/mol): -1560.631825743
Atomization enthalpy at 298.15 K (kcal/mol): -1568.928749741
Atomization free energy at 298.15 K (kcal/mol): -1450.3973197131