Molecule SMILES: O1C=C2C=CN=C2N=N1
Rotational constants A, B, C (GHz): 2.45807, 1.85045, 1.05571
Dipole moment mu (Debye): 2.112
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0985
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1016.6536
Zero-point vibrational energy (Hartree): 0.077901
Internal energy at 0 K (Hartree): -431.678549
Internal energy at 298.15 K (Hartree): -431.671337
Enthalpy at 298.15 K (Hartree): -431.670393
Free energy at 298.15 K (Hartree): -431.710624
Heat capacity at 298.15 K (cal/mol K): 25.666
Atomization energy at 0 K (kcal/mol): -1335.155919372
Atomization energy at 298.15 K (kcal/mol): -1341.296094937
Atomization enthalpy at 298.15 K (kcal/mol): -1347.81403092
Atomization free energy at 298.15 K (kcal/mol): -1251.902417815