Molecule SMILES: C(C#N)c1c(onn1)N
Rotational constants A, B, C (GHz): 3.37966, 1.32156, 0.98264
Dipole moment mu (Debye): 1.8146
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1096.2994
Zero-point vibrational energy (Hartree): 0.089126
Internal energy at 0 K (Hartree): -448.922789
Internal energy at 298.15 K (Hartree): -448.914833
Enthalpy at 298.15 K (Hartree): -448.913888
Free energy at 298.15 K (Hartree): -448.955758
Heat capacity at 298.15 K (cal/mol K): 28.78
Atomization energy at 0 K (kcal/mol): -1339.471926274
Atomization energy at 298.15 K (kcal/mol): -1346.033160378
Atomization enthalpy at 298.15 K (kcal/mol): -1353.143464857
Atomization free energy at 298.15 K (kcal/mol): -1249.785829958