Molecule SMILES: C(C#N)N=c1[nH]nn[nH]1
Rotational constants A, B, C (GHz): 3.81115, 1.22883, 0.95842
Dipole moment mu (Debye): 3.0437
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1122.2226
Zero-point vibrational energy (Hartree): 0.090412
Internal energy at 0 K (Hartree): -445.079793
Internal energy at 298.15 K (Hartree): -445.071945
Enthalpy at 298.15 K (Hartree): -445.071
Free energy at 298.15 K (Hartree): -445.112949
Heat capacity at 298.15 K (cal/mol K): 27.576
Atomization energy at 0 K (kcal/mol): -1277.118239471
Atomization energy at 298.15 K (kcal/mol): -1283.746617038
Atomization enthalpy at 298.15 K (kcal/mol): -1290.856921517
Atomization free energy at 298.15 K (kcal/mol): -1187.189297172