Molecule SMILES: Cc1ncc(nn1)N
Rotational constants A, B, C (GHz): 5.89465, 1.60239, 1.27102
Dipole moment mu (Debye): 3.2001
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 918.3072
Zero-point vibrational energy (Hartree): 0.108238
Internal energy at 0 K (Hartree): -374.926998
Internal energy at 298.15 K (Hartree): -374.919805
Enthalpy at 298.15 K (Hartree): -374.91886
Free energy at 298.15 K (Hartree): -374.958415
Heat capacity at 298.15 K (cal/mol K): 26.607
Atomization energy at 0 K (kcal/mol): -1382.2943954521
Atomization energy at 298.15 K (kcal/mol): -1390.222971667
Atomization enthalpy at 298.15 K (kcal/mol): -1397.92689966
Atomization free energy at 298.15 K (kcal/mol): -1287.646585473