Molecule SMILES: C(#N)c1[nH]c(c(n1)N)N
Rotational constants A, B, C (GHz): 3.78456, 1.12881, 0.87462
Dipole moment mu (Debye): 5.8311
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1229.9209
Zero-point vibrational energy (Hartree): 0.103499
Internal energy at 0 K (Hartree): -429.093283
Internal energy at 298.15 K (Hartree): -429.084926
Enthalpy at 298.15 K (Hartree): -429.083982
Free energy at 298.15 K (Hartree): -429.126218
Heat capacity at 298.15 K (cal/mol K): 30.518
Atomization energy at 0 K (kcal/mol): -1434.187507225
Atomization energy at 298.15 K (kcal/mol): -1441.385662964
Atomization enthalpy at 298.15 K (kcal/mol): -1449.089590957
Atomization free energy at 298.15 K (kcal/mol): -1337.74251147