Molecule SMILES: OC1=NC(=N)C=CN1
Rotational constants A, B, C (GHz): 3.85531, 2.02662, 1.32835
Dipole moment mu (Debye): 4.9742
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 846.298
Zero-point vibrational energy (Hartree): 0.098756
Internal energy at 0 K (Hartree): -394.832837
Internal energy at 298.15 K (Hartree): -394.826381
Enthalpy at 298.15 K (Hartree): -394.825436
Free energy at 298.15 K (Hartree): -394.863383
Heat capacity at 298.15 K (cal/mol K): 24.846
Atomization energy at 0 K (kcal/mol): -1335.478458998
Atomization energy at 298.15 K (kcal/mol): -1342.9809566021
Atomization enthalpy at 298.15 K (kcal/mol): -1350.09188859
Atomization free energy at 298.15 K (kcal/mol): -1247.021652813