Molecule SMILES: CCN1N=CC=NC1=N
Rotational constants A, B, C (GHz): 2.88636, 1.55683, 1.09539
Dipole moment mu (Debye): 2.2764
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.074
HOMO-LUMO gap (Hartree): 0.1462
Electronic spatial extent r2 (Bohr^2): 1101.753
Zero-point vibrational energy (Hartree): 0.138064
Internal energy at 0 K (Hartree): -414.198433
Internal energy at 298.15 K (Hartree): -414.190465
Enthalpy at 298.15 K (Hartree): -414.189521
Free energy at 298.15 K (Hartree): -414.231364
Heat capacity at 298.15 K (cal/mol K): 29.777
Atomization energy at 0 K (kcal/mol): -1648.431630005
Atomization energy at 298.15 K (kcal/mol): -1658.540172486
Atomization enthalpy at 298.15 K (kcal/mol): -1668.023088494
Atomization free energy at 298.15 K (kcal/mol): -1532.235788475