Molecule SMILES: c1c(nno1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.59561, 1.2047, 1.07104
Dipole moment mu (Debye): 2.6539
Isotropic polarizability alpha (Bohr^3): 45.81
HOMO energy (Hartree): -0.3091
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1016.8763
Zero-point vibrational energy (Hartree): 0.050286
Internal energy at 0 K (Hartree): -599.079401
Internal energy at 298.15 K (Hartree): -599.072419
Enthalpy at 298.15 K (Hartree): -599.071475
Free energy at 298.15 K (Hartree): -599.112142
Heat capacity at 298.15 K (cal/mol K): 24.435
Atomization energy at 0 K (kcal/mol): -1035.591280389
Atomization energy at 298.15 K (kcal/mol): -1040.097422518
Atomization enthalpy at 298.15 K (kcal/mol): -1045.429366491
Atomization free energy at 298.15 K (kcal/mol): -965.928368754