Molecule SMILES: CC1=NNC(=N)C(C)=N1
Rotational constants A, B, C (GHz): 3.04147, 1.43837, 0.98836
Dipole moment mu (Debye): 1.2962
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1179.9333
Zero-point vibrational energy (Hartree): 0.136547
Internal energy at 0 K (Hartree): -414.213887
Internal energy at 298.15 K (Hartree): -414.205363
Enthalpy at 298.15 K (Hartree): -414.204419
Free energy at 298.15 K (Hartree): -414.246948
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1658.129154091
Atomization energy at 298.15 K (kcal/mol): -1667.888801568
Atomization enthalpy at 298.15 K (kcal/mol): -1677.371717576
Atomization free energy at 298.15 K (kcal/mol): -1542.014888731