Molecule SMILES: CC(=O)CC(O)C#N
Rotational constants A, B, C (GHz): 4.39617, 1.07175, 1.00445
Dipole moment mu (Debye): 4.215
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1170.4176
Zero-point vibrational energy (Hartree): 0.115775
Internal energy at 0 K (Hartree): -399.826027
Internal energy at 298.15 K (Hartree): -399.816948
Enthalpy at 298.15 K (Hartree): -399.816003
Free energy at 298.15 K (Hartree): -399.860656
Heat capacity at 298.15 K (cal/mol K): 30.945
Atomization energy at 0 K (kcal/mol): -1491.7376126331
Atomization energy at 298.15 K (kcal/mol): -1499.371887127
Atomization enthalpy at 298.15 K (kcal/mol): -1507.668811125
Atomization free energy at 298.15 K (kcal/mol): -1392.832154089