Molecule SMILES: CC(O)C(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.22937, 1.33548, 0.92457
Dipole moment mu (Debye): 3.4837
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1284.585
Zero-point vibrational energy (Hartree): 0.158353
Internal energy at 0 K (Hartree): -419.190456
Internal energy at 298.15 K (Hartree): -419.18074
Enthalpy at 298.15 K (Hartree): -419.179796
Free energy at 298.15 K (Hartree): -419.225329
Heat capacity at 298.15 K (cal/mol K): 35.232
Atomization energy at 0 K (kcal/mol): -1803.958480637
Atomization energy at 298.15 K (kcal/mol): -1814.747870383
Atomization enthalpy at 298.15 K (kcal/mol): -1825.416778401
Atomization free energy at 298.15 K (kcal/mol): -1675.9704899791