Molecule SMILES: c1c([nH]c(=O)o1)C(=O)N
Rotational constants A, B, C (GHz): 4.39654, 1.09221, 0.876
Dipole moment mu (Debye): 5.4991
Isotropic polarizability alpha (Bohr^3): 62.45
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1201.393
Zero-point vibrational energy (Hartree): 0.090047
Internal energy at 0 K (Hartree): -489.970397
Internal energy at 298.15 K (Hartree): -489.962525
Enthalpy at 298.15 K (Hartree): -489.961581
Free energy at 298.15 K (Hartree): -490.003332
Heat capacity at 298.15 K (cal/mol K): 28.739
Atomization energy at 0 K (kcal/mol): -1393.5456318221
Atomization energy at 298.15 K (kcal/mol): -1400.1595766821
Atomization enthalpy at 298.15 K (kcal/mol): -1407.2705086701
Atomization free energy at 298.15 K (kcal/mol): -1303.942366694