Molecule SMILES: CC(=O)C(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.11863, 1.45728, 1.11384
Dipole moment mu (Debye): 2.0384
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1134.303
Zero-point vibrational energy (Hartree): 0.121607
Internal energy at 0 K (Hartree): -437.889003
Internal energy at 298.15 K (Hartree): -437.879747
Enthalpy at 298.15 K (Hartree): -437.878803
Free energy at 298.15 K (Hartree): -437.923949
Heat capacity at 298.15 K (cal/mol K): 32.099
Atomization energy at 0 K (kcal/mol): -1627.407568469
Atomization energy at 298.15 K (kcal/mol): -1635.8199541231
Atomization enthalpy at 298.15 K (kcal/mol): -1644.709874126
Atomization free energy at 298.15 K (kcal/mol): -1519.5739118731