Molecule SMILES: C1C2N=CN3C=NC1C23
Rotational constants A, B, C (GHz): 2.93727, 2.37825, 1.66476
Dipole moment mu (Debye): 0.9844
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 809.9308
Zero-point vibrational energy (Hartree): 0.129102
Internal energy at 0 K (Hartree): -396.924745
Internal energy at 298.15 K (Hartree): -396.918927
Enthalpy at 298.15 K (Hartree): -396.917983
Free energy at 298.15 K (Hartree): -396.954741
Heat capacity at 298.15 K (cal/mol K): 24.15
Atomization energy at 0 K (kcal/mol): -1625.636738071
Atomization energy at 298.15 K (kcal/mol): -1636.206499667
Atomization enthalpy at 298.15 K (kcal/mol): -1645.09641967
Atomization free energy at 298.15 K (kcal/mol): -1514.592745431