Molecule SMILES: NC(C#N)C1=CN=NO1
Rotational constants A, B, C (GHz): 3.40507, 1.13565, 1.0513
Dipole moment mu (Debye): 3.8621
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.2926
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1126.0822
Zero-point vibrational energy (Hartree): 0.089565
Internal energy at 0 K (Hartree): -448.897214
Internal energy at 298.15 K (Hartree): -448.889261
Enthalpy at 298.15 K (Hartree): -448.888317
Free energy at 298.15 K (Hartree): -448.930644
Heat capacity at 298.15 K (cal/mol K): 27.96
Atomization energy at 0 K (kcal/mol): -1323.423383599
Atomization energy at 298.15 K (kcal/mol): -1329.98650023
Atomization enthalpy at 298.15 K (kcal/mol): -1337.097432218
Atomization free energy at 298.15 K (kcal/mol): -1234.026568932