Molecule SMILES: CNc1cnncn1
Rotational constants A, B, C (GHz): 5.44998, 1.59656, 1.24452
Dipole moment mu (Debye): 5.3723
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 924.3937
Zero-point vibrational energy (Hartree): 0.109287
Internal energy at 0 K (Hartree): -374.917455
Internal energy at 298.15 K (Hartree): -374.910325
Enthalpy at 298.15 K (Hartree): -374.909381
Free energy at 298.15 K (Hartree): -374.949246
Heat capacity at 298.15 K (cal/mol K): 25.247
Atomization energy at 0 K (kcal/mol): -1376.306077065
Atomization energy at 298.15 K (kcal/mol): -1384.274186347
Atomization enthalpy at 298.15 K (kcal/mol): -1391.978741849
Atomization free energy at 298.15 K (kcal/mol): -1281.892955452