Molecule SMILES: Cc1c(cn(c1N)C)N
Rotational constants A, B, C (GHz): 2.39705, 1.51709, 0.94591
Dipole moment mu (Debye): 0.9837
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.1661
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1259.6681
Zero-point vibrational energy (Hartree): 0.170947
Internal energy at 0 K (Hartree): -399.358163
Internal energy at 298.15 K (Hartree): -399.347685
Enthalpy at 298.15 K (Hartree): -399.346741
Free energy at 298.15 K (Hartree): -399.39353
Heat capacity at 298.15 K (cal/mol K): 37.655
Atomization energy at 0 K (kcal/mol): -1896.925194005
Atomization energy at 298.15 K (kcal/mol): -1908.1249746371
Atomization enthalpy at 298.15 K (kcal/mol): -1919.38687866
Atomization free energy at 298.15 K (kcal/mol): -1762.50962866