Molecule SMILES: OC1=C(O)N=CC(=N)N1
Rotational constants A, B, C (GHz): 3.15878, 1.45331, 0.99536
Dipole moment mu (Debye): 2.6482
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.1808
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1332
Electronic spatial extent r2 (Bohr^2): 1093.8836
Zero-point vibrational energy (Hartree): 0.101989
Internal energy at 0 K (Hartree): -470.038526
Internal energy at 298.15 K (Hartree): -470.030675
Enthalpy at 298.15 K (Hartree): -470.029731
Free energy at 298.15 K (Hartree): -470.070715
Heat capacity at 298.15 K (cal/mol K): 29.947
Atomization energy at 0 K (kcal/mol): -1424.026253988
Atomization energy at 298.15 K (kcal/mol): -1431.541929281
Atomization enthalpy at 298.15 K (kcal/mol): -1439.2458572741
Atomization free energy at 298.15 K (kcal/mol): -1327.217303013