Molecule SMILES: C(#N)c1c(c([nH]n1)N)N
Rotational constants A, B, C (GHz): 3.34391, 1.30601, 0.94515
Dipole moment mu (Debye): 6.2026
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1145.9637
Zero-point vibrational energy (Hartree): 0.103679
Internal energy at 0 K (Hartree): -429.073256
Internal energy at 298.15 K (Hartree): -429.064868
Enthalpy at 298.15 K (Hartree): -429.063924
Free energy at 298.15 K (Hartree): -429.106218
Heat capacity at 298.15 K (cal/mol K): 30.518
Atomization energy at 0 K (kcal/mol): -1421.620384482
Atomization energy at 298.15 K (kcal/mol): -1428.799087442
Atomization enthalpy at 298.15 K (kcal/mol): -1436.503015435
Atomization free energy at 298.15 K (kcal/mol): -1325.19233147