Molecule SMILES: C(C1CN1)C1=NNC=N1
Rotational constants A, B, C (GHz): 4.82062, 0.98765, 0.8917
Dipole moment mu (Debye): 2.8806
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1293.9105
Zero-point vibrational energy (Hartree): 0.139354
Internal energy at 0 K (Hartree): -414.185926
Internal energy at 298.15 K (Hartree): -414.17817
Enthalpy at 298.15 K (Hartree): -414.177226
Free energy at 298.15 K (Hartree): -414.219569
Heat capacity at 298.15 K (cal/mol K): 28.362
Atomization energy at 0 K (kcal/mol): -1640.583374942
Atomization energy at 298.15 K (kcal/mol): -1650.8249493311
Atomization enthalpy at 298.15 K (kcal/mol): -1660.307865339
Atomization free energy at 298.15 K (kcal/mol): -1524.83431982