Molecule SMILES: CCN1N=CC(=N)C=N1
Rotational constants A, B, C (GHz): 4.54158, 1.0659, 0.93861
Dipole moment mu (Debye): 3.0297
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1267.5127
Zero-point vibrational energy (Hartree): 0.137451
Internal energy at 0 K (Hartree): -414.171341
Internal energy at 298.15 K (Hartree): -414.163135
Enthalpy at 298.15 K (Hartree): -414.16219
Free energy at 298.15 K (Hartree): -414.205041
Heat capacity at 298.15 K (cal/mol K): 30.118
Atomization energy at 0 K (kcal/mol): -1631.431156177
Atomization energy at 298.15 K (kcal/mol): -1641.390351516
Atomization enthalpy at 298.15 K (kcal/mol): -1650.872640015
Atomization free energy at 298.15 K (kcal/mol): -1515.717869068