Molecule SMILES: c1cnnn2c1ccn2
Rotational constants A, B, C (GHz): 4.14176, 1.79498, 1.25227
Dipole moment mu (Debye): 4.7068
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 898.8945
Zero-point vibrational energy (Hartree): 0.093147
Internal energy at 0 K (Hartree): -411.784472
Internal energy at 298.15 K (Hartree): -411.778765
Enthalpy at 298.15 K (Hartree): -411.77782
Free energy at 298.15 K (Hartree): -411.814479
Heat capacity at 298.15 K (cal/mol K): 22.807
Atomization energy at 0 K (kcal/mol): -1389.352616684
Atomization energy at 298.15 K (kcal/mol): -1397.325746038
Atomization enthalpy at 298.15 K (kcal/mol): -1404.436050517
Atomization free energy at 298.15 K (kcal/mol): -1298.063862382