Molecule SMILES: c1[nH]c(c(n1)C#N)N
Rotational constants A, B, C (GHz): 3.66459, 1.99366, 1.29447
Dipole moment mu (Debye): 7.4156
Isotropic polarizability alpha (Bohr^3): 63.83
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 852.654
Zero-point vibrational energy (Hartree): 0.086775
Internal energy at 0 K (Hartree): -373.754393
Internal energy at 298.15 K (Hartree): -373.747576
Enthalpy at 298.15 K (Hartree): -373.746632
Free energy at 298.15 K (Hartree): -373.785365
Heat capacity at 298.15 K (cal/mol K): 25.028
Atomization energy at 0 K (kcal/mol): -1274.325824421
Atomization energy at 298.15 K (kcal/mol): -1280.713238532
Atomization enthalpy at 298.15 K (kcal/mol): -1287.231802024
Atomization free energy at 298.15 K (kcal/mol): -1192.769734709