Molecule SMILES: C(#Cc1nnon1)C#N
Rotational constants A, B, C (GHz): 10.17687, 0.68444, 0.6413
Dipole moment mu (Debye): 1.5513
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.3132
LUMO energy (Hartree): -0.1196
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1527.8656
Zero-point vibrational energy (Hartree): 0.042087
Internal energy at 0 K (Hartree): -446.443252
Internal energy at 298.15 K (Hartree): -446.436304
Enthalpy at 298.15 K (Hartree): -446.43536
Free energy at 298.15 K (Hartree): -446.475586
Heat capacity at 298.15 K (cal/mol K): 23.714
Atomization energy at 0 K (kcal/mol): -1039.243382769
Atomization energy at 298.15 K (kcal/mol): -1042.882934969
Atomization enthalpy at 298.15 K (kcal/mol): -1047.621882937
Atomization free energy at 298.15 K (kcal/mol): -975.900741782