Molecule SMILES: CNc1c([nH]c(=O)o1)N
Rotational constants A, B, C (GHz): 2.46146, 1.3998, 0.94065
Dipole moment mu (Debye): 4.9771
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1213.9147
Zero-point vibrational energy (Hartree): 0.125193
Internal energy at 0 K (Hartree): -471.244872
Internal energy at 298.15 K (Hartree): -471.236004
Enthalpy at 298.15 K (Hartree): -471.23506
Free energy at 298.15 K (Hartree): -471.278543
Heat capacity at 298.15 K (cal/mol K): 32.336
Atomization energy at 0 K (kcal/mol): -1553.167606188
Atomization energy at 298.15 K (kcal/mol): -1561.822210316
Atomization enthalpy at 298.15 K (kcal/mol): -1570.712130319
Atomization free energy at 298.15 K (kcal/mol): -1443.917661779