Molecule SMILES: CC(C#N)C1=CON=N1
Rotational constants A, B, C (GHz): 3.36234, 1.20409, 0.93981
Dipole moment mu (Debye): 1.3598
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2903
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1171.6506
Zero-point vibrational energy (Hartree): 0.100499
Internal energy at 0 K (Hartree): -432.858807
Internal energy at 298.15 K (Hartree): -432.850792
Enthalpy at 298.15 K (Hartree): -432.849848
Free energy at 298.15 K (Hartree): -432.892312
Heat capacity at 298.15 K (cal/mol K): 28.304
Atomization energy at 0 K (kcal/mol): -1447.9268167801
Atomization energy at 298.15 K (kcal/mol): -1455.3402081061
Atomization enthalpy at 298.15 K (kcal/mol): -1463.044136099
Atomization free energy at 298.15 K (kcal/mol): -1352.199691321