Molecule SMILES: CC(C#N)C#CC(N)=O
Rotational constants A, B, C (GHz): 3.33313, 0.72809, 0.61683
Dipole moment mu (Debye): 0.1796
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1718.3784
Zero-point vibrational energy (Hartree): 0.110747
Internal energy at 0 K (Hartree): -416.823111
Internal energy at 298.15 K (Hartree): -416.812977
Enthalpy at 298.15 K (Hartree): -416.812033
Free energy at 298.15 K (Hartree): -416.860274
Heat capacity at 298.15 K (cal/mol K): 34.045
Atomization energy at 0 K (kcal/mol): -1574.13142686
Atomization energy at 298.15 K (kcal/mol): -1581.1043068681
Atomization enthalpy at 298.15 K (kcal/mol): -1589.401230866
Atomization free energy at 298.15 K (kcal/mol): -1474.3223553561