Molecule SMILES: c1(nc([nH]n1)N)C(=N)N
Rotational constants A, B, C (GHz): 4.36292, 1.11202, 0.88774
Dipole moment mu (Debye): 6.1645
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1232.788
Zero-point vibrational energy (Hartree): 0.116084
Internal energy at 0 K (Hartree): -446.347153
Internal energy at 298.15 K (Hartree): -446.338928
Enthalpy at 298.15 K (Hartree): -446.337984
Free energy at 298.15 K (Hartree): -446.379932
Heat capacity at 298.15 K (cal/mol K): 30.983
Atomization energy at 0 K (kcal/mol): -1444.546425797
Atomization energy at 298.15 K (kcal/mol): -1452.715337959
Atomization enthalpy at 298.15 K (kcal/mol): -1461.012261957
Atomization free energy at 298.15 K (kcal/mol): -1341.009950833