Molecule SMILES: OC(C#N)C1=CC=NN1
Rotational constants A, B, C (GHz): 3.48399, 1.20771, 0.92505
Dipole moment mu (Debye): 1.9139
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1168.7439
Zero-point vibrational energy (Hartree): 0.102799
Internal energy at 0 K (Hartree): -432.885974
Internal energy at 298.15 K (Hartree): -432.87809
Enthalpy at 298.15 K (Hartree): -432.877146
Free energy at 298.15 K (Hartree): -432.919354
Heat capacity at 298.15 K (cal/mol K): 28.36
Atomization energy at 0 K (kcal/mol): -1464.974353783
Atomization energy at 298.15 K (kcal/mol): -1472.4699487881
Atomization enthalpy at 298.15 K (kcal/mol): -1480.173876781
Atomization free energy at 298.15 K (kcal/mol): -1369.168789699