Molecule SMILES: Cn1nc(nn1)C#N
Rotational constants A, B, C (GHz): 7.31066, 1.39168, 1.17787
Dipole moment mu (Debye): 5.7717
Isotropic polarizability alpha (Bohr^3): 60.15
HOMO energy (Hartree): -0.3065
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 929.218
Zero-point vibrational energy (Hartree): 0.073606
Internal energy at 0 K (Hartree): -389.755731
Internal energy at 298.15 K (Hartree): -389.749027
Enthalpy at 298.15 K (Hartree): -389.748083
Free energy at 298.15 K (Hartree): -389.787148
Heat capacity at 298.15 K (cal/mol K): 22.684
Atomization energy at 0 K (kcal/mol): -1126.561260119
Atomization energy at 298.15 K (kcal/mol): -1132.130402494
Atomization enthalpy at 298.15 K (kcal/mol): -1138.055969981
Atomization free energy at 298.15 K (kcal/mol): -1051.661785879