Molecule SMILES: OC1=COC(=N)NC1=N
Rotational constants A, B, C (GHz): 3.22147, 1.44296, 0.99657
Dipole moment mu (Debye): 2.3931
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1093.5723
Zero-point vibrational energy (Hartree): 0.102355
Internal energy at 0 K (Hartree): -470.027276
Internal energy at 298.15 K (Hartree): -470.019584
Enthalpy at 298.15 K (Hartree): -470.018639
Free energy at 298.15 K (Hartree): -470.059602
Heat capacity at 298.15 K (cal/mol K): 29.268
Atomization energy at 0 K (kcal/mol): -1416.966777738
Atomization energy at 298.15 K (kcal/mol): -1424.582226962
Atomization enthalpy at 298.15 K (kcal/mol): -1432.285527446
Atomization free energy at 298.15 K (kcal/mol): -1320.243795496