Molecule SMILES: Cc1nc(nc(n1)F)C
Rotational constants A, B, C (GHz): 1.93162, 1.92396, 0.97546
Dipole moment mu (Debye): 2.0637
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1149.3865
Zero-point vibrational energy (Hartree): 0.111667
Internal energy at 0 K (Hartree): -458.175572
Internal energy at 298.15 K (Hartree): -458.167107
Enthalpy at 298.15 K (Hartree): -458.166163
Free energy at 298.15 K (Hartree): -458.210971
Heat capacity at 298.15 K (cal/mol K): 29.072
Atomization energy at 0 K (kcal/mol): -1549.797255349
Atomization energy at 298.15 K (kcal/mol): -1557.816820369
Atomization enthalpy at 298.15 K (kcal/mol): -1566.113744367
Atomization free energy at 298.15 K (kcal/mol): -1448.660374801