Molecule SMILES: c1c(nn[nH]1)C(=N)N
Rotational constants A, B, C (GHz): 5.17101, 1.64152, 1.24725
Dipole moment mu (Debye): 1.1871
Isotropic polarizability alpha (Bohr^3): 62.26
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 892.9272
Zero-point vibrational energy (Hartree): 0.098527
Internal energy at 0 K (Hartree): -390.972628
Internal energy at 298.15 K (Hartree): -390.965864
Enthalpy at 298.15 K (Hartree): -390.964919
Free energy at 298.15 K (Hartree): -391.003692
Heat capacity at 298.15 K (cal/mol K): 25.239
Atomization energy at 0 K (kcal/mol): -1262.323459778
Atomization energy at 298.15 K (kcal/mol): -1269.632057101
Atomization enthalpy at 298.15 K (kcal/mol): -1276.742989089
Atomization free energy at 298.15 K (kcal/mol): -1173.831513089