Molecule SMILES: Cc1nc(n(n1)C)NC
Rotational constants A, B, C (GHz): 3.11519, 1.2427, 0.94146
Dipole moment mu (Debye): 2.9222
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1288.4436
Zero-point vibrational energy (Hartree): 0.160353
Internal energy at 0 K (Hartree): -415.421192
Internal energy at 298.15 K (Hartree): -415.411582
Enthalpy at 298.15 K (Hartree): -415.410637
Free energy at 298.15 K (Hartree): -415.455925
Heat capacity at 298.15 K (cal/mol K): 33.719
Atomization energy at 0 K (kcal/mol): -1787.872287422
Atomization energy at 298.15 K (kcal/mol): -1798.727565613
Atomization enthalpy at 298.15 K (kcal/mol): -1809.395846122
Atomization free energy at 298.15 K (kcal/mol): -1659.436255338