Molecule SMILES: C1C2NC3=CN=NN3C12
Rotational constants A, B, C (GHz): 4.12856, 1.67208, 1.30857
Dipole moment mu (Debye): 5.7964
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 919.77
Zero-point vibrational energy (Hartree): 0.116634
Internal energy at 0 K (Hartree): -412.956428
Internal energy at 298.15 K (Hartree): -412.95027
Enthalpy at 298.15 K (Hartree): -412.949326
Free energy at 298.15 K (Hartree): -412.986868
Heat capacity at 298.15 K (cal/mol K): 24.976
Atomization energy at 0 K (kcal/mol): -1496.913934374
Atomization energy at 298.15 K (kcal/mol): -1506.381162657
Atomization enthalpy at 298.15 K (kcal/mol): -1514.678086655
Atomization free energy at 298.15 K (kcal/mol): -1392.525929697