Molecule SMILES: CNc1nc(=O)cno1
Rotational constants A, B, C (GHz): 3.91581, 1.22612, 0.93927
Dipole moment mu (Debye): 5.0643
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1172.8178
Zero-point vibrational energy (Hartree): 0.100836
Internal energy at 0 K (Hartree): -470.009421
Internal energy at 298.15 K (Hartree): -470.001119
Enthalpy at 298.15 K (Hartree): -470.000175
Free energy at 298.15 K (Hartree): -470.043709
Heat capacity at 298.15 K (cal/mol K): 28.691
Atomization energy at 0 K (kcal/mol): -1405.762604543
Atomization energy at 298.15 K (kcal/mol): -1412.995273277
Atomization enthalpy at 298.15 K (kcal/mol): -1420.69920127
Atomization free energy at 298.15 K (kcal/mol): -1310.270794959