Molecule SMILES: c1(n[nH]nn1)NC(=N)N
Rotational constants A, B, C (GHz): 5.10744, 1.05384, 0.87541
Dipole moment mu (Debye): 2.2097
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1222.4184
Zero-point vibrational energy (Hartree): 0.104177
Internal energy at 0 K (Hartree): -462.363155
Internal energy at 298.15 K (Hartree): -462.355438
Enthalpy at 298.15 K (Hartree): -462.354493
Free energy at 298.15 K (Hartree): -462.396058
Heat capacity at 298.15 K (cal/mol K): 28.507
Atomization energy at 0 K (kcal/mol): -1305.983653471
Atomization energy at 298.15 K (kcal/mol): -1313.582159952
Atomization enthalpy at 298.15 K (kcal/mol): -1321.285460436
Atomization free energy at 298.15 K (kcal/mol): -1208.90236359