Molecule SMILES: CC1C(C#N)C(=O)N1C
Rotational constants A, B, C (GHz): 2.38641, 1.45778, 1.00896
Dipole moment mu (Debye): 5.8698
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1178.6183
Zero-point vibrational energy (Hartree): 0.135106
Internal energy at 0 K (Hartree): -418.049145
Internal energy at 298.15 K (Hartree): -418.039811
Enthalpy at 298.15 K (Hartree): -418.038867
Free energy at 298.15 K (Hartree): -418.083633
Heat capacity at 298.15 K (cal/mol K): 32.635
Atomization energy at 0 K (kcal/mol): -1715.6271762521
Atomization energy at 298.15 K (kcal/mol): -1724.879168948
Atomization enthalpy at 298.15 K (kcal/mol): -1734.362084956
Atomization free energy at 298.15 K (kcal/mol): -1600.7685564011