Molecule SMILES: C(#N)c1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 7.24744, 1.37287, 1.1553
Dipole moment mu (Debye): 3.614
Isotropic polarizability alpha (Bohr^3): 61.19
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 928.8292
Zero-point vibrational energy (Hartree): 0.075197
Internal energy at 0 K (Hartree): -389.798319
Internal energy at 298.15 K (Hartree): -389.791754
Enthalpy at 298.15 K (Hartree): -389.79081
Free energy at 298.15 K (Hartree): -389.828983
Heat capacity at 298.15 K (cal/mol K): 24
Atomization energy at 0 K (kcal/mol): -1153.285613411
Atomization energy at 298.15 K (kcal/mol): -1158.941979537
Atomization enthalpy at 298.15 K (kcal/mol): -1164.867547024
Atomization free energy at 298.15 K (kcal/mol): -1077.913624894