Molecule SMILES: C(=O)Nc1nc(no1)N
Rotational constants A, B, C (GHz): 5.9683, 0.99387, 0.8526
Dipole moment mu (Debye): 4.6574
Isotropic polarizability alpha (Bohr^3): 64.53
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1247.1598
Zero-point vibrational energy (Hartree): 0.090585
Internal energy at 0 K (Hartree): -486.091086
Internal energy at 298.15 K (Hartree): -486.08332
Enthalpy at 298.15 K (Hartree): -486.082376
Free energy at 298.15 K (Hartree): -486.123949
Heat capacity at 298.15 K (cal/mol K): 27.895
Atomization energy at 0 K (kcal/mol): -1308.403955684
Atomization energy at 298.15 K (kcal/mol): -1315.083788989
Atomization enthalpy at 298.15 K (kcal/mol): -1322.194720977
Atomization free energy at 298.15 K (kcal/mol): -1218.395319742