Molecule SMILES: C(C#CC(F)(F)F)O
Rotational constants A, B, C (GHz): 4.76814, 0.85562, 0.83555
Dipole moment mu (Debye): 3.8806
Isotropic polarizability alpha (Bohr^3): 48.37
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1295.8205
Zero-point vibrational energy (Hartree): 0.066669
Internal energy at 0 K (Hartree): -528.85574
Internal energy at 298.15 K (Hartree): -528.847473
Enthalpy at 298.15 K (Hartree): -528.846529
Free energy at 298.15 K (Hartree): -528.890587
Heat capacity at 298.15 K (cal/mol K): 27.172
Atomization energy at 0 K (kcal/mol): -1096.298383576
Atomization energy at 298.15 K (kcal/mol): -1100.8873568931
Atomization enthalpy at 298.15 K (kcal/mol): -1106.8129243801
Atomization free energy at 298.15 K (kcal/mol): -1024.3293763661