Molecule SMILES: Cc1nc(cc(=O)o1)N
Rotational constants A, B, C (GHz): 2.02597, 1.87953, 0.98112
Dipole moment mu (Debye): 4.8007
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1140.206
Zero-point vibrational energy (Hartree): 0.112738
Internal energy at 0 K (Hartree): -454.03338
Internal energy at 298.15 K (Hartree): -454.025064
Enthalpy at 298.15 K (Hartree): -454.02412
Free energy at 298.15 K (Hartree): -454.066264
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1569.4012640181
Atomization energy at 298.15 K (kcal/mol): -1577.514327879
Atomization enthalpy at 298.15 K (kcal/mol): -1585.811251877
Atomization free energy at 298.15 K (kcal/mol): -1466.651057831