Molecule SMILES: c1nc(no1)NC(=N)N
Rotational constants A, B, C (GHz): 5.06086, 1.04683, 0.86895
Dipole moment mu (Debye): 2.0033
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1232.0959
Zero-point vibrational energy (Hartree): 0.103177
Internal energy at 0 K (Hartree): -466.198699
Internal energy at 298.15 K (Hartree): -466.190967
Enthalpy at 298.15 K (Hartree): -466.190023
Free energy at 298.15 K (Hartree): -466.231554
Heat capacity at 298.15 K (cal/mol K): 28.567
Atomization energy at 0 K (kcal/mol): -1363.661143206
Atomization energy at 298.15 K (kcal/mol): -1371.250864561
Atomization enthalpy at 298.15 K (kcal/mol): -1378.954792554
Atomization free energy at 298.15 K (kcal/mol): -1266.909923059