Molecule SMILES: CC1=CC(=N)N=CN1
Rotational constants A, B, C (GHz): 3.99433, 1.85033, 1.27459
Dipole moment mu (Debye): 6.3168
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 920.2499
Zero-point vibrational energy (Hartree): 0.121384
Internal energy at 0 K (Hartree): -358.889991
Internal energy at 298.15 K (Hartree): -358.882866
Enthalpy at 298.15 K (Hartree): -358.881922
Free energy at 298.15 K (Hartree): -358.921272
Heat capacity at 298.15 K (cal/mol K): 26.74
Atomization energy at 0 K (kcal/mol): -1507.676341233
Atomization energy at 298.15 K (kcal/mol): -1516.536768313
Atomization enthalpy at 298.15 K (kcal/mol): -1524.83431982
Atomization free energy at 298.15 K (kcal/mol): -1406.565816063