Molecule SMILES: CC(CC#N)NC(C)=O
Rotational constants A, B, C (GHz): 1.88835, 1.21993, 0.87395
Dipole moment mu (Debye): 5.2631
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1395.9545
Zero-point vibrational energy (Hartree): 0.157035
Internal energy at 0 K (Hartree): -419.266532
Internal energy at 298.15 K (Hartree): -419.255872
Enthalpy at 298.15 K (Hartree): -419.254928
Free energy at 298.15 K (Hartree): -419.304149
Heat capacity at 298.15 K (cal/mol K): 36.595
Atomization energy at 0 K (kcal/mol): -1851.696855321
Atomization energy at 298.15 K (kcal/mol): -1861.893876571
Atomization enthalpy at 298.15 K (kcal/mol): -1872.5627845891
Atomization free energy at 298.15 K (kcal/mol): -1725.4307493591