Molecule SMILES: c1(c(noc(=O)n1)F)F
Rotational constants A, B, C (GHz): 3.20014, 1.4771, 1.01062
Dipole moment mu (Debye): 3.0188
Isotropic polarizability alpha (Bohr^3): 49.04
HOMO energy (Hartree): -0.3112
LUMO energy (Hartree): -0.123
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 985.073
Zero-point vibrational energy (Hartree): 0.039952
Internal energy at 0 K (Hartree): -573.854764
Internal energy at 298.15 K (Hartree): -573.848115
Enthalpy at 298.15 K (Hartree): -573.847171
Free energy at 298.15 K (Hartree): -573.886607
Heat capacity at 298.15 K (cal/mol K): 23.66
Atomization energy at 0 K (kcal/mol): -991.5319909721
Atomization energy at 298.15 K (kcal/mol): -995.358540854
Atomization enthalpy at 298.15 K (kcal/mol): -1000.0974888221
Atomization free energy at 298.15 K (kcal/mol): -927.90383339