Molecule SMILES: Cc1cc(c(cn1)F)F
Rotational constants A, B, C (GHz): 3.10699, 1.31795, 0.93072
Dipole moment mu (Debye): 1.4529
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1152.7377
Zero-point vibrational energy (Hartree): 0.099761
Internal energy at 0 K (Hartree): -485.99446
Internal energy at 298.15 K (Hartree): -485.986764
Enthalpy at 298.15 K (Hartree): -485.985819
Free energy at 298.15 K (Hartree): -486.027666
Heat capacity at 298.15 K (cal/mol K): 28.024
Atomization energy at 0 K (kcal/mol): -1500.4631252781
Atomization energy at 298.15 K (kcal/mol): -1508.0773194841
Atomization enthalpy at 298.15 K (kcal/mol): -1515.7806199681
Atomization free energy at 298.15 K (kcal/mol): -1405.0830122961