Molecule SMILES: C(#N)c1c(nc([nH]1)N)N
Rotational constants A, B, C (GHz): 3.03658, 1.30332, 0.91366
Dipole moment mu (Debye): 5.1506
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1182.4334
Zero-point vibrational energy (Hartree): 0.103575
Internal energy at 0 K (Hartree): -429.111057
Internal energy at 298.15 K (Hartree): -429.102686
Enthalpy at 298.15 K (Hartree): -429.101742
Free energy at 298.15 K (Hartree): -429.14374
Heat capacity at 298.15 K (cal/mol K): 31.255
Atomization energy at 0 K (kcal/mol): -1445.340852191
Atomization energy at 298.15 K (kcal/mol): -1452.530222804
Atomization enthalpy at 298.15 K (kcal/mol): -1460.234150797
Atomization free energy at 298.15 K (kcal/mol): -1348.737724168