Molecule SMILES: CC(C#N)C1CNC1=O
Rotational constants A, B, C (GHz): 2.45043, 1.36306, 0.91698
Dipole moment mu (Debye): 7.0508
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1232.8095
Zero-point vibrational energy (Hartree): 0.135739
Internal energy at 0 K (Hartree): -418.043798
Internal energy at 298.15 K (Hartree): -418.034682
Enthalpy at 298.15 K (Hartree): -418.033738
Free energy at 298.15 K (Hartree): -418.078358
Heat capacity at 298.15 K (cal/mol K): 32.254
Atomization energy at 0 K (kcal/mol): -1712.271885629
Atomization energy at 298.15 K (kcal/mol): -1721.660675287
Atomization enthalpy at 298.15 K (kcal/mol): -1731.143591295
Atomization free energy at 298.15 K (kcal/mol): -1597.458446426