Molecule SMILES: CNC(C)(C#N)C(C)=O
Rotational constants A, B, C (GHz): 1.98937, 1.48357, 1.09886
Dipole moment mu (Debye): 5.1159
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1202.3694
Zero-point vibrational energy (Hartree): 0.155974
Internal energy at 0 K (Hartree): -419.225895
Internal energy at 298.15 K (Hartree): -419.215103
Enthalpy at 298.15 K (Hartree): -419.214159
Free energy at 298.15 K (Hartree): -419.262742
Heat capacity at 298.15 K (cal/mol K): 37.644
Atomization energy at 0 K (kcal/mol): -1826.196772088
Atomization energy at 298.15 K (kcal/mol): -1836.31096215
Atomization enthalpy at 298.15 K (kcal/mol): -1846.979870168
Atomization free energy at 298.15 K (kcal/mol): -1699.447484196