Molecule SMILES: CC1=C(NC(=O)C1)C#N
Rotational constants A, B, C (GHz): 2.79564, 1.29779, 0.89613
Dipole moment mu (Debye): 2.6716
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1217.428
Zero-point vibrational energy (Hartree): 0.11236
Internal energy at 0 K (Hartree): -416.878596
Internal energy at 298.15 K (Hartree): -416.87011
Enthalpy at 298.15 K (Hartree): -416.869166
Free energy at 298.15 K (Hartree): -416.911883
Heat capacity at 298.15 K (cal/mol K): 30.677
Atomization energy at 0 K (kcal/mol): -1608.9487637251
Atomization energy at 298.15 K (kcal/mol): -1616.9557785651
Atomization enthalpy at 298.15 K (kcal/mol): -1625.252702563
Atomization free energy at 298.15 K (kcal/mol): -1506.707467337