Molecule SMILES: C(=Nc1nnon1)N
Rotational constants A, B, C (GHz): 8.62824, 1.19416, 1.05796
Dipole moment mu (Debye): 6.3169
Isotropic polarizability alpha (Bohr^3): 59.02
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1009.0461
Zero-point vibrational energy (Hartree): 0.072218
Internal energy at 0 K (Hartree): -426.850628
Internal energy at 298.15 K (Hartree): -426.843696
Enthalpy at 298.15 K (Hartree): -426.842752
Free energy at 298.15 K (Hartree): -426.882227
Heat capacity at 298.15 K (cal/mol K): 23.917
Atomization energy at 0 K (kcal/mol): -1049.434128929
Atomization energy at 298.15 K (kcal/mol): -1054.859571743
Atomization enthalpy at 298.15 K (kcal/mol): -1060.78513923
Atomization free energy at 298.15 K (kcal/mol): -974.392837655