Molecule SMILES: C(#N)c1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.75341, 2.0004, 1.30624
Dipole moment mu (Debye): 4.2711
Isotropic polarizability alpha (Bohr^3): 59.78
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 831.7054
Zero-point vibrational energy (Hartree): 0.075271
Internal energy at 0 K (Hartree): -389.7785
Internal energy at 298.15 K (Hartree): -389.771923
Enthalpy at 298.15 K (Hartree): -389.770979
Free energy at 298.15 K (Hartree): -389.809244
Heat capacity at 298.15 K (cal/mol K): 23.999
Atomization energy at 0 K (kcal/mol): -1140.84901254
Atomization energy at 298.15 K (kcal/mol): -1146.497848558
Atomization enthalpy at 298.15 K (kcal/mol): -1152.423416045
Atomization free energy at 298.15 K (kcal/mol): -1065.527224743