Molecule SMILES: CNc1c([nH]nn1)C#N
Rotational constants A, B, C (GHz): 2.42492, 1.49293, 0.93103
Dipole moment mu (Debye): 1.1706
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1175.2779
Zero-point vibrational energy (Hartree): 0.10273
Internal energy at 0 K (Hartree): -429.054905
Internal energy at 298.15 K (Hartree): -429.04663
Enthalpy at 298.15 K (Hartree): -429.045686
Free energy at 298.15 K (Hartree): -429.088324
Heat capacity at 298.15 K (cal/mol K): 29.053
Atomization energy at 0 K (kcal/mol): -1410.104966823
Atomization energy at 298.15 K (kcal/mol): -1417.3545783
Atomization enthalpy at 298.15 K (kcal/mol): -1425.058506293
Atomization free energy at 298.15 K (kcal/mol): -1313.963685424