Molecule SMILES: O1C=C2N=CN=C2C=N1
Rotational constants A, B, C (GHz): 4.17524, 1.71083, 1.21357
Dipole moment mu (Debye): 1.1792
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0941
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 901.1942
Zero-point vibrational energy (Hartree): 0.081154
Internal energy at 0 K (Hartree): -431.666044
Internal energy at 298.15 K (Hartree): -431.660391
Enthalpy at 298.15 K (Hartree): -431.659447
Free energy at 298.15 K (Hartree): -431.696096
Heat capacity at 298.15 K (cal/mol K): 22.036
Atomization energy at 0 K (kcal/mol): -1327.308919327
Atomization energy at 298.15 K (kcal/mol): -1334.427381423
Atomization enthalpy at 298.15 K (kcal/mol): -1340.945317406
Atomization free energy at 298.15 K (kcal/mol): -1242.7859670631