Molecule SMILES: c1c(nco1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.59488, 1.20858, 1.07402
Dipole moment mu (Debye): 2.8992
Isotropic polarizability alpha (Bohr^3): 48.48
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1030.8765
Zero-point vibrational energy (Hartree): 0.063608
Internal energy at 0 K (Hartree): -583.077078
Internal energy at 298.15 K (Hartree): -583.070156
Enthalpy at 298.15 K (Hartree): -583.069212
Free energy at 298.15 K (Hartree): -583.109621
Heat capacity at 298.15 K (cal/mol K): 24.579
Atomization energy at 0 K (kcal/mol): -1182.7377483261
Atomization energy at 298.15 K (kcal/mol): -1188.1707212481
Atomization enthalpy at 298.15 K (kcal/mol): -1194.095661226
Atomization free energy at 298.15 K (kcal/mol): -1106.573215942