Molecule SMILES: Cc1nc(nc(n1)F)N
Rotational constants A, B, C (GHz): 1.99474, 1.93775, 0.9889
Dipole moment mu (Debye): 3.3474
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1106.3598
Zero-point vibrational energy (Hartree): 0.101428
Internal energy at 0 K (Hartree): -474.243806
Internal energy at 298.15 K (Hartree): -474.235596
Enthalpy at 298.15 K (Hartree): -474.234652
Free energy at 298.15 K (Hartree): -474.277469
Heat capacity at 298.15 K (cal/mol K): 28.96
Atomization energy at 0 K (kcal/mol): -1444.010533111
Atomization energy at 298.15 K (kcal/mol): -1451.300932673
Atomization enthalpy at 298.15 K (kcal/mol): -1459.004860666
Atomization free energy at 298.15 K (kcal/mol): -1348.161670906