Molecule SMILES: CC1=C(C(=O)NC1)C#N
Rotational constants A, B, C (GHz): 2.047, 1.83018, 0.978
Dipole moment mu (Debye): 7.4948
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1138.9209
Zero-point vibrational energy (Hartree): 0.11293
Internal energy at 0 K (Hartree): -416.882373
Internal energy at 298.15 K (Hartree): -416.873813
Enthalpy at 298.15 K (Hartree): -416.872869
Free energy at 298.15 K (Hartree): -416.915941
Heat capacity at 298.15 K (cal/mol K): 30.317
Atomization energy at 0 K (kcal/mol): -1611.318865218
Atomization energy at 298.15 K (kcal/mol): -1619.279444392
Atomization enthalpy at 298.15 K (kcal/mol): -1627.57636839
Atomization free energy at 298.15 K (kcal/mol): -1509.253898859