Molecule SMILES: Cc1cc(nc(n1)C)F
Rotational constants A, B, C (GHz): 1.9528, 1.78473, 0.94333
Dipole moment mu (Debye): 1.9618
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1193.9356
Zero-point vibrational energy (Hartree): 0.123422
Internal energy at 0 K (Hartree): -442.115771
Internal energy at 298.15 K (Hartree): -442.107308
Enthalpy at 298.15 K (Hartree): -442.106364
Free energy at 298.15 K (Hartree): -442.149766
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -1660.875760984
Atomization energy at 298.15 K (kcal/mol): -1669.785761275
Atomization enthalpy at 298.15 K (kcal/mol): -1678.6756812781
Atomization free energy at 298.15 K (kcal/mol): -1552.4804838331