Molecule SMILES: O1C=C2N=CC=C2N=N1
Rotational constants A, B, C (GHz): 2.48941, 1.82845, 1.05417
Dipole moment mu (Debye): 3.0975
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0995
HOMO-LUMO gap (Hartree): 0.1459
Electronic spatial extent r2 (Bohr^2): 1017.0223
Zero-point vibrational energy (Hartree): 0.077887
Internal energy at 0 K (Hartree): -431.677836
Internal energy at 298.15 K (Hartree): -431.670638
Enthalpy at 298.15 K (Hartree): -431.669693
Free energy at 298.15 K (Hartree): -431.709852
Heat capacity at 298.15 K (cal/mol K): 25.77
Atomization energy at 0 K (kcal/mol): -1334.7085054551
Atomization energy at 298.15 K (kcal/mol): -1340.8574661461
Atomization enthalpy at 298.15 K (kcal/mol): -1347.37477462
Atomization free energy at 298.15 K (kcal/mol): -1251.417980867