Molecule SMILES: C(C#N)c1c(non1)N
Rotational constants A, B, C (GHz): 3.26737, 1.30487, 0.9962
Dipole moment mu (Debye): 2.1091
Isotropic polarizability alpha (Bohr^3): 63.76
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1099.2709
Zero-point vibrational energy (Hartree): 0.089964
Internal energy at 0 K (Hartree): -448.900122
Internal energy at 298.15 K (Hartree): -448.892377
Enthalpy at 298.15 K (Hartree): -448.891433
Free energy at 298.15 K (Hartree): -448.932945
Heat capacity at 298.15 K (cal/mol K): 27.994
Atomization energy at 0 K (kcal/mol): -1325.248179771
Atomization energy at 298.15 K (kcal/mol): -1331.941818274
Atomization enthalpy at 298.15 K (kcal/mol): -1339.052750262
Atomization free energy at 298.15 K (kcal/mol): -1235.470467141