Molecule SMILES: c1(nnon1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.65865, 1.23936, 1.10514
Dipole moment mu (Debye): 0.4014
Isotropic polarizability alpha (Bohr^3): 42.26
HOMO energy (Hartree): -0.3557
LUMO energy (Hartree): -0.1006
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 981.0986
Zero-point vibrational energy (Hartree): 0.038206
Internal energy at 0 K (Hartree): -615.098097
Internal energy at 298.15 K (Hartree): -615.091269
Enthalpy at 298.15 K (Hartree): -615.090325
Free energy at 298.15 K (Hartree): -615.13099
Heat capacity at 298.15 K (cal/mol K): 23.377
Atomization energy at 0 K (kcal/mol): -898.719017309
Atomization energy at 298.15 K (kcal/mol): -902.432615571
Atomization enthalpy at 298.15 K (kcal/mol): -907.171563539
Atomization free energy at 298.15 K (kcal/mol): -835.528861009