Molecule SMILES: CNc1nc(no1)C=O
Rotational constants A, B, C (GHz): 7.03187, 0.88376, 0.78963
Dipole moment mu (Debye): 6.1813
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1367.5915
Zero-point vibrational energy (Hartree): 0.100525
Internal energy at 0 K (Hartree): -470.010558
Internal energy at 298.15 K (Hartree): -470.002071
Enthalpy at 298.15 K (Hartree): -470.001127
Free energy at 298.15 K (Hartree): -470.044451
Heat capacity at 298.15 K (cal/mol K): 28.846
Atomization energy at 0 K (kcal/mol): -1406.476082276
Atomization energy at 298.15 K (kcal/mol): -1413.592661845
Atomization enthalpy at 298.15 K (kcal/mol): -1421.296589838
Atomization free energy at 298.15 K (kcal/mol): -1310.736406637