Molecule SMILES: C1C2NC1C1=NNN=C21
Rotational constants A, B, C (GHz): 4.21992, 1.62745, 1.41954
Dipole moment mu (Debye): 0.205
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 891.4799
Zero-point vibrational energy (Hartree): 0.118028
Internal energy at 0 K (Hartree): -412.92451
Internal energy at 298.15 K (Hartree): -412.918556
Enthalpy at 298.15 K (Hartree): -412.917612
Free energy at 298.15 K (Hartree): -412.954699
Heat capacity at 298.15 K (cal/mol K): 24.246
Atomization energy at 0 K (kcal/mol): -1476.885102112
Atomization energy at 298.15 K (kcal/mol): -1486.4803422311
Atomization enthalpy at 298.15 K (kcal/mol): -1494.777266229
Atomization free energy at 298.15 K (kcal/mol): -1372.339592676