Molecule SMILES: c1c(n[nH]n1)C(=N)N
Rotational constants A, B, C (GHz): 5.21899, 1.61978, 1.23842
Dipole moment mu (Debye): 2.8286
Isotropic polarizability alpha (Bohr^3): 61.39
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 895.8695
Zero-point vibrational energy (Hartree): 0.099147
Internal energy at 0 K (Hartree): -390.974725
Internal energy at 298.15 K (Hartree): -390.967926
Enthalpy at 298.15 K (Hartree): -390.966982
Free energy at 298.15 K (Hartree): -391.006195
Heat capacity at 298.15 K (cal/mol K): 25.061
Atomization energy at 0 K (kcal/mol): -1263.639346151
Atomization energy at 298.15 K (kcal/mol): -1270.925980659
Atomization enthalpy at 298.15 K (kcal/mol): -1278.037540156
Atomization free energy at 298.15 K (kcal/mol): -1175.402168116