Molecule SMILES: CCC1=NNC=NC1=N
Rotational constants A, B, C (GHz): 2.70447, 1.5113, 0.98105
Dipole moment mu (Debye): 3.8964
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1176.5283
Zero-point vibrational energy (Hartree): 0.138016
Internal energy at 0 K (Hartree): -414.208134
Internal energy at 298.15 K (Hartree): -414.199896
Enthalpy at 298.15 K (Hartree): -414.198952
Free energy at 298.15 K (Hartree): -414.241449
Heat capacity at 298.15 K (cal/mol K): 30.565
Atomization energy at 0 K (kcal/mol): -1654.519094814
Atomization energy at 298.15 K (kcal/mol): -1664.4582098651
Atomization enthalpy at 298.15 K (kcal/mol): -1673.941125873
Atomization free energy at 298.15 K (kcal/mol): -1538.5642167401