Molecule SMILES: CC(N)C(C#N)C(N)=O
Rotational constants A, B, C (GHz): 1.84123, 1.63039, 0.90686
Dipole moment mu (Debye): 7.4899
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1258.1938
Zero-point vibrational energy (Hartree): 0.147335
Internal energy at 0 K (Hartree): -435.311049
Internal energy at 298.15 K (Hartree): -435.301214
Enthalpy at 298.15 K (Hartree): -435.30027
Free energy at 298.15 K (Hartree): -435.346248
Heat capacity at 298.15 K (cal/mol K): 35.849
Atomization energy at 0 K (kcal/mol): -1731.0275021301
Atomization energy at 298.15 K (kcal/mol): -1740.8530380521
Atomization enthalpy at 298.15 K (kcal/mol): -1750.928950065
Atomization free energy at 298.15 K (kcal/mol): -1609.621453373