Molecule SMILES: c1nc2c(o1)C(=NC2)N
Rotational constants A, B, C (GHz): 3.38349, 1.67374, 1.12856
Dipole moment mu (Debye): 2.6713
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 991.9007
Zero-point vibrational energy (Hartree): 0.104464
Internal energy at 0 K (Hartree): -432.898065
Internal energy at 298.15 K (Hartree): -432.891402
Enthalpy at 298.15 K (Hartree): -432.890458
Free energy at 298.15 K (Hartree): -432.928967
Heat capacity at 298.15 K (cal/mol K): 26.086
Atomization energy at 0 K (kcal/mol): -1472.561565102
Atomization energy at 298.15 K (kcal/mol): -1480.8233485961
Atomization enthalpy at 298.15 K (kcal/mol): -1488.527276589
Atomization free energy at 298.15 K (kcal/mol): -1375.201033716