Molecule SMILES: c1(nc(on1)N)C(=N)N
Rotational constants A, B, C (GHz): 4.35615, 1.13068, 0.90019
Dipole moment mu (Debye): 5.6005
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1207.153
Zero-point vibrational energy (Hartree): 0.102438
Internal energy at 0 K (Hartree): -466.198013
Internal energy at 298.15 K (Hartree): -466.189935
Enthalpy at 298.15 K (Hartree): -466.188991
Free energy at 298.15 K (Hartree): -466.230848
Heat capacity at 298.15 K (cal/mol K): 30.255
Atomization energy at 0 K (kcal/mol): -1363.230672032
Atomization energy at 298.15 K (kcal/mol): -1370.603275273
Atomization enthalpy at 298.15 K (kcal/mol): -1378.307203266
Atomization free energy at 298.15 K (kcal/mol): -1266.466901705