Molecule SMILES: C(C#N)c1c(nno1)N
Rotational constants A, B, C (GHz): 3.37288, 1.31484, 0.97435
Dipole moment mu (Debye): 1.6228
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1103.0737
Zero-point vibrational energy (Hartree): 0.089405
Internal energy at 0 K (Hartree): -448.912534
Internal energy at 298.15 K (Hartree): -448.904607
Enthalpy at 298.15 K (Hartree): -448.903663
Free energy at 298.15 K (Hartree): -448.94571
Heat capacity at 298.15 K (cal/mol K): 28.319
Atomization energy at 0 K (kcal/mol): -1333.036821479
Atomization energy at 298.15 K (kcal/mol): -1339.616253344
Atomization enthalpy at 298.15 K (kcal/mol): -1346.727185332
Atomization free energy at 298.15 K (kcal/mol): -1243.480619526