Molecule SMILES: c1cncn2c1ncn2
Rotational constants A, B, C (GHz): 4.2038, 1.78448, 1.25271
Dipole moment mu (Debye): 0.9876
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 895.3659
Zero-point vibrational energy (Hartree): 0.094821
Internal energy at 0 K (Hartree): -411.853633
Internal energy at 298.15 K (Hartree): -411.848057
Enthalpy at 298.15 K (Hartree): -411.847113
Free energy at 298.15 K (Hartree): -411.883564
Heat capacity at 298.15 K (cal/mol K): 22.043
Atomization energy at 0 K (kcal/mol): -1432.751766633
Atomization energy at 298.15 K (kcal/mol): -1440.807099666
Atomization enthalpy at 298.15 K (kcal/mol): -1447.918031654
Atomization free energy at 298.15 K (kcal/mol): -1341.415321647