Molecule SMILES: CN1C=C(N=N1)C1CN1
Rotational constants A, B, C (GHz): 5.89528, 0.95656, 0.87935
Dipole moment mu (Debye): 4.628
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1325.8987
Zero-point vibrational energy (Hartree): 0.138116
Internal energy at 0 K (Hartree): -414.162411
Internal energy at 298.15 K (Hartree): -414.154276
Enthalpy at 298.15 K (Hartree): -414.153332
Free energy at 298.15 K (Hartree): -414.196006
Heat capacity at 298.15 K (cal/mol K): 29.194
Atomization energy at 0 K (kcal/mol): -1625.827500807
Atomization energy at 298.15 K (kcal/mol): -1635.831249285
Atomization enthalpy at 298.15 K (kcal/mol): -1645.314165293
Atomization free energy at 298.15 K (kcal/mol): -1510.048325253