Molecule SMILES: OC1=NC(=N)C=NC=N1
Rotational constants A, B, C (GHz): 2.63543, 1.78614, 1.18391
Dipole moment mu (Debye): 2.5218
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0921
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 976.6517
Zero-point vibrational energy (Hartree): 0.091352
Internal energy at 0 K (Hartree): -448.943695
Internal energy at 298.15 K (Hartree): -448.936645
Enthalpy at 298.15 K (Hartree): -448.935701
Free energy at 298.15 K (Hartree): -448.975368
Heat capacity at 298.15 K (cal/mol K): 26.357
Atomization energy at 0 K (kcal/mol): -1352.590629428
Atomization energy at 298.15 K (kcal/mol): -1359.720386686
Atomization enthalpy at 298.15 K (kcal/mol): -1366.831318674
Atomization free energy at 298.15 K (kcal/mol): -1262.091281448