Molecule SMILES: C(#N)c1c([nH]c(n1)N)N
Rotational constants A, B, C (GHz): 3.07449, 1.29693, 0.91583
Dipole moment mu (Debye): 7.2778
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1182.7695
Zero-point vibrational energy (Hartree): 0.103597
Internal energy at 0 K (Hartree): -429.102573
Internal energy at 298.15 K (Hartree): -429.094262
Enthalpy at 298.15 K (Hartree): -429.093318
Free energy at 298.15 K (Hartree): -429.135264
Heat capacity at 298.15 K (cal/mol K): 30.742
Atomization energy at 0 K (kcal/mol): -1440.017065835
Atomization energy at 298.15 K (kcal/mol): -1447.244086988
Atomization enthalpy at 298.15 K (kcal/mol): -1454.948014981
Atomization free energy at 298.15 K (kcal/mol): -1343.418957884