Molecule SMILES: COCC#CC(F)(F)F
Rotational constants A, B, C (GHz): 4.57655, 0.55771, 0.54841
Dipole moment mu (Debye): 3.6756
Isotropic polarizability alpha (Bohr^3): 60.62
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1947.0059
Zero-point vibrational energy (Hartree): 0.094812
Internal energy at 0 K (Hartree): -568.136947
Internal energy at 298.15 K (Hartree): -568.127426
Enthalpy at 298.15 K (Hartree): -568.126482
Free energy at 298.15 K (Hartree): -568.173885
Heat capacity at 298.15 K (cal/mol K): 31.497
Atomization energy at 0 K (kcal/mol): -1368.5676360771
Atomization energy at 298.15 K (kcal/mol): -1375.035998849
Atomization enthalpy at 298.15 K (kcal/mol): -1382.739926842
Atomization free energy at 298.15 K (kcal/mol): -1275.4126700091