Molecule SMILES: CC(CNC(C)=O)C#N
Rotational constants A, B, C (GHz): 3.65352, 0.80244, 0.74257
Dipole moment mu (Debye): 6.0934
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1566.5858
Zero-point vibrational energy (Hartree): 0.157532
Internal energy at 0 K (Hartree): -419.265796
Internal energy at 298.15 K (Hartree): -419.255128
Enthalpy at 298.15 K (Hartree): -419.254184
Free energy at 298.15 K (Hartree): -419.303251
Heat capacity at 298.15 K (cal/mol K): 36.483
Atomization energy at 0 K (kcal/mol): -1851.2350086971
Atomization energy at 298.15 K (kcal/mol): -1861.4270098751
Atomization enthalpy at 298.15 K (kcal/mol): -1872.095917893
Atomization free energy at 298.15 K (kcal/mol): -1724.867246277