Molecule SMILES: CC1=CC(=O)NC1=NC
Rotational constants A, B, C (GHz): 2.30246, 1.49122, 0.91532
Dipole moment mu (Debye): 2.0911
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1245.9739
Zero-point vibrational energy (Hartree): 0.135313
Internal energy at 0 K (Hartree): -418.074729
Internal energy at 298.15 K (Hartree): -418.065474
Enthalpy at 298.15 K (Hartree): -418.06453
Free energy at 298.15 K (Hartree): -418.110207
Heat capacity at 298.15 K (cal/mol K): 32.439
Atomization energy at 0 K (kcal/mol): -1731.681366508
Atomization energy at 298.15 K (kcal/mol): -1740.982932415
Atomization enthalpy at 298.15 K (kcal/mol): -1750.465848423
Atomization free energy at 298.15 K (kcal/mol): -1617.443980567