Molecule SMILES: Cc1cnc(nc1N)N
Rotational constants A, B, C (GHz): 3.1435, 1.41825, 0.98435
Dipole moment mu (Debye): 2.1105
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1170.5994
Zero-point vibrational energy (Hartree): 0.138657
Internal energy at 0 K (Hartree): -414.27668
Internal energy at 298.15 K (Hartree): -414.268325
Enthalpy at 298.15 K (Hartree): -414.26738
Free energy at 298.15 K (Hartree): -414.309028
Heat capacity at 298.15 K (cal/mol K): 32.582
Atomization energy at 0 K (kcal/mol): -1697.532326728
Atomization energy at 298.15 K (kcal/mol): -1707.398023226
Atomization enthalpy at 298.15 K (kcal/mol): -1716.880311725
Atomization free energy at 298.15 K (kcal/mol): -1580.970647451