Molecule SMILES: c1[nH]c(=O)n(n1)C(=N)N
Rotational constants A, B, C (GHz): 2.89247, 1.65911, 1.06086
Dipole moment mu (Debye): 5.0081
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1041.7131
Zero-point vibrational energy (Hartree): 0.103165
Internal energy at 0 K (Hartree): -466.228646
Internal energy at 298.15 K (Hartree): -466.220903
Enthalpy at 298.15 K (Hartree): -466.219959
Free energy at 298.15 K (Hartree): -466.261348
Heat capacity at 298.15 K (cal/mol K): 28.996
Atomization energy at 0 K (kcal/mol): -1382.453155229
Atomization energy at 298.15 K (kcal/mol): -1390.035973985
Atomization enthalpy at 298.15 K (kcal/mol): -1397.739901978
Atomization free energy at 298.15 K (kcal/mol): -1285.605926205