Molecule SMILES: C(C#N)c1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 6.11876, 0.93178, 0.81345
Dipole moment mu (Debye): 2.3419
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1306.4793
Zero-point vibrational energy (Hartree): 0.103461
Internal energy at 0 K (Hartree): -429.092649
Internal energy at 298.15 K (Hartree): -429.084618
Enthalpy at 298.15 K (Hartree): -429.083674
Free energy at 298.15 K (Hartree): -429.126142
Heat capacity at 298.15 K (cal/mol K): 28.95
Atomization energy at 0 K (kcal/mol): -1433.789666519
Atomization energy at 298.15 K (kcal/mol): -1441.192390192
Atomization enthalpy at 298.15 K (kcal/mol): -1448.896318185
Atomization free energy at 298.15 K (kcal/mol): -1337.694820786