Molecule SMILES: C(C#N)c1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 2.99923, 1.19229, 0.94825
Dipole moment mu (Debye): 2.7296
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1184.4056
Zero-point vibrational energy (Hartree): 0.102887
Internal energy at 0 K (Hartree): -429.055633
Internal energy at 298.15 K (Hartree): -429.047458
Enthalpy at 298.15 K (Hartree): -429.046514
Free energy at 298.15 K (Hartree): -429.089802
Heat capacity at 298.15 K (cal/mol K): 28.945
Atomization energy at 0 K (kcal/mol): -1410.561793375
Atomization energy at 298.15 K (kcal/mol): -1417.874155752
Atomization enthalpy at 298.15 K (kcal/mol): -1425.578083745
Atomization free energy at 298.15 K (kcal/mol): -1314.8911437261