Molecule SMILES: c1nc(on1)NC(=N)N
Rotational constants A, B, C (GHz): 5.10069, 1.03571, 0.88093
Dipole moment mu (Debye): 5.1755
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1237.4715
Zero-point vibrational energy (Hartree): 0.103074
Internal energy at 0 K (Hartree): -466.191303
Internal energy at 298.15 K (Hartree): -466.183498
Enthalpy at 298.15 K (Hartree): -466.182554
Free energy at 298.15 K (Hartree): -466.224631
Heat capacity at 298.15 K (cal/mol K): 28.417
Atomization energy at 0 K (kcal/mol): -1359.020086642
Atomization energy at 298.15 K (kcal/mol): -1366.56399984
Atomization enthalpy at 298.15 K (kcal/mol): -1374.267927833
Atomization free energy at 298.15 K (kcal/mol): -1262.565678252