Molecule SMILES: Cc1cc(cnc1F)F
Rotational constants A, B, C (GHz): 3.12223, 1.30785, 0.92701
Dipole moment mu (Debye): 2.4198
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1137.5235
Zero-point vibrational energy (Hartree): 0.100119
Internal energy at 0 K (Hartree): -486.005005
Internal energy at 298.15 K (Hartree): -485.997505
Enthalpy at 298.15 K (Hartree): -485.996561
Free energy at 298.15 K (Hartree): -486.037341
Heat capacity at 298.15 K (cal/mol K): 27.832
Atomization energy at 0 K (kcal/mol): -1507.080207683
Atomization energy at 298.15 K (kcal/mol): -1514.8173936531
Atomization enthalpy at 298.15 K (kcal/mol): -1522.5213216461
Atomization free energy at 298.15 K (kcal/mol): -1411.1541618711