Molecule SMILES: c1cnn2c1nccn2
Rotational constants A, B, C (GHz): 4.08247, 1.85142, 1.27376
Dipole moment mu (Debye): 1.9704
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0816
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 888.305
Zero-point vibrational energy (Hartree): 0.093907
Internal energy at 0 K (Hartree): -411.809728
Internal energy at 298.15 K (Hartree): -411.804132
Enthalpy at 298.15 K (Hartree): -411.803188
Free energy at 298.15 K (Hartree): -411.839624
Heat capacity at 298.15 K (cal/mol K): 22.448
Atomization energy at 0 K (kcal/mol): -1405.200983988
Atomization energy at 298.15 K (kcal/mol): -1413.243766841
Atomization enthalpy at 298.15 K (kcal/mol): -1420.354698829
Atomization free energy at 298.15 K (kcal/mol): -1313.842576187