Molecule SMILES: CC1CN(C=O)C1C#N
Rotational constants A, B, C (GHz): 2.42763, 1.29279, 0.9241
Dipole moment mu (Debye): 4.3217
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1249.6544
Zero-point vibrational energy (Hartree): 0.135459
Internal energy at 0 K (Hartree): -418.029865
Internal energy at 298.15 K (Hartree): -418.020752
Enthalpy at 298.15 K (Hartree): -418.019808
Free energy at 298.15 K (Hartree): -418.065089
Heat capacity at 298.15 K (cal/mol K): 31.626
Atomization energy at 0 K (kcal/mol): -1703.528802732
Atomization energy at 298.15 K (kcal/mol): -1712.9194749171
Atomization enthalpy at 298.15 K (kcal/mol): -1722.402390925
Atomization free energy at 298.15 K (kcal/mol): -1589.132029505