Molecule SMILES: Cc1cc(nc(n1)F)C
Rotational constants A, B, C (GHz): 1.96623, 1.78462, 0.94642
Dipole moment mu (Debye): 3.7981
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1194.4278
Zero-point vibrational energy (Hartree): 0.123601
Internal energy at 0 K (Hartree): -442.117229
Internal energy at 298.15 K (Hartree): -442.108779
Enthalpy at 298.15 K (Hartree): -442.107835
Free energy at 298.15 K (Hartree): -442.151339
Heat capacity at 298.15 K (cal/mol K): 30.023
Atomization energy at 0 K (kcal/mol): -1661.7906691061
Atomization energy at 298.15 K (kcal/mol): -1670.7088270141
Atomization enthalpy at 298.15 K (kcal/mol): -1679.5987470171
Atomization free energy at 298.15 K (kcal/mol): -1553.4675554901