Molecule SMILES: CC1=NC=NC=CC1=N
Rotational constants A, B, C (GHz): 2.63178, 1.7019, 1.15821
Dipole moment mu (Debye): 1.598
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1051.1038
Zero-point vibrational energy (Hartree): 0.12555
Internal energy at 0 K (Hartree): -396.946871
Internal energy at 298.15 K (Hartree): -396.939017
Enthalpy at 298.15 K (Hartree): -396.938073
Free energy at 298.15 K (Hartree): -396.979327
Heat capacity at 298.15 K (cal/mol K): 29.362
Atomization energy at 0 K (kcal/mol): -1639.521002205
Atomization energy at 298.15 K (kcal/mol): -1648.813155477
Atomization enthalpy at 298.15 K (kcal/mol): -1657.70307548
Atomization free energy at 298.15 K (kcal/mol): -1530.020681705