Molecule SMILES: CC1=CC(=N)NC(=O)C1
Rotational constants A, B, C (GHz): 1.97589, 1.73356, 0.93391
Dipole moment mu (Debye): 1.9248
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1215.2054
Zero-point vibrational energy (Hartree): 0.13732
Internal energy at 0 K (Hartree): -418.082589
Internal energy at 298.15 K (Hartree): -418.074336
Enthalpy at 298.15 K (Hartree): -418.073392
Free energy at 298.15 K (Hartree): -418.115741
Heat capacity at 298.15 K (cal/mol K): 30.998
Atomization energy at 0 K (kcal/mol): -1736.613587248
Atomization energy at 298.15 K (kcal/mol): -1746.5439171731
Atomization enthalpy at 298.15 K (kcal/mol): -1756.0268331811
Atomization free energy at 298.15 K (kcal/mol): -1620.9166153731