Molecule SMILES: c1[nH]c(c(n1)N)C#N
Rotational constants A, B, C (GHz): 3.68526, 1.96635, 1.28346
Dipole moment mu (Debye): 3.2303
Isotropic polarizability alpha (Bohr^3): 65.39
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 857.4322
Zero-point vibrational energy (Hartree): 0.08694
Internal energy at 0 K (Hartree): -373.76022
Internal energy at 298.15 K (Hartree): -373.753419
Enthalpy at 298.15 K (Hartree): -373.752475
Free energy at 298.15 K (Hartree): -373.791141
Heat capacity at 298.15 K (cal/mol K): 25.19
Atomization energy at 0 K (kcal/mol): -1277.982319364
Atomization energy at 298.15 K (kcal/mol): -1284.379773619
Atomization enthalpy at 298.15 K (kcal/mol): -1290.898337111
Atomization free energy at 298.15 K (kcal/mol): -1196.394226693