Molecule SMILES: Cc1cc(c(nc1)F)C
Rotational constants A, B, C (GHz): 3.07651, 1.31925, 0.93397
Dipole moment mu (Debye): 3.2297
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1221.0244
Zero-point vibrational energy (Hartree): 0.135548
Internal energy at 0 K (Hartree): -426.056166
Internal energy at 298.15 K (Hartree): -426.047628
Enthalpy at 298.15 K (Hartree): -426.046684
Free energy at 298.15 K (Hartree): -426.089926
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1772.077258383
Atomization energy at 298.15 K (kcal/mol): -1781.829375752
Atomization enthalpy at 298.15 K (kcal/mol): -1791.3122917601
Atomization free energy at 298.15 K (kcal/mol): -1657.15714265