Molecule SMILES: C(=N)Nc1nc(no1)N
Rotational constants A, B, C (GHz): 5.90085, 0.99209, 0.84994
Dipole moment mu (Debye): 4.0675
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1274.5484
Zero-point vibrational energy (Hartree): 0.102978
Internal energy at 0 K (Hartree): -466.191251
Internal energy at 298.15 K (Hartree): -466.183276
Enthalpy at 298.15 K (Hartree): -466.182332
Free energy at 298.15 K (Hartree): -466.224281
Heat capacity at 298.15 K (cal/mol K): 29.005
Atomization energy at 0 K (kcal/mol): -1358.987456174
Atomization energy at 298.15 K (kcal/mol): -1366.424692842
Atomization enthalpy at 298.15 K (kcal/mol): -1374.128620835
Atomization free energy at 298.15 K (kcal/mol): -1262.346050102