Molecule SMILES: CC(C#N)C1=NON=N1
Rotational constants A, B, C (GHz): 3.28372, 1.22222, 0.99092
Dipole moment mu (Debye): 3.7277
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.3381
LUMO energy (Hartree): -0.0891
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1135.0673
Zero-point vibrational energy (Hartree): 0.088395
Internal energy at 0 K (Hartree): -448.881387
Internal energy at 298.15 K (Hartree): -448.873489
Enthalpy at 298.15 K (Hartree): -448.872544
Free energy at 298.15 K (Hartree): -448.91514
Heat capacity at 298.15 K (cal/mol K): 27.365
Atomization energy at 0 K (kcal/mol): -1313.491798656
Atomization energy at 298.15 K (kcal/mol): -1320.089428282
Atomization enthalpy at 298.15 K (kcal/mol): -1327.199732761
Atomization free energy at 298.15 K (kcal/mol): -1224.297669396