Molecule SMILES: C(#N)c1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 3.72253, 1.96892, 1.28902
Dipole moment mu (Debye): 1.1074
Isotropic polarizability alpha (Bohr^3): 61.59
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 840.1996
Zero-point vibrational energy (Hartree): 0.074698
Internal energy at 0 K (Hartree): -389.772759
Internal energy at 298.15 K (Hartree): -389.766121
Enthalpy at 298.15 K (Hartree): -389.765177
Free energy at 298.15 K (Hartree): -389.803591
Heat capacity at 298.15 K (cal/mol K): 24.201
Atomization energy at 0 K (kcal/mol): -1137.246483371
Atomization energy at 298.15 K (kcal/mol): -1142.85704134
Atomization enthalpy at 298.15 K (kcal/mol): -1148.782608827
Atomization free energy at 298.15 K (kcal/mol): -1061.979916366