Molecule SMILES: OC(CC#C)C(F)(F)F
Rotational constants A, B, C (GHz): 3.28436, 0.95424, 0.87052
Dipole moment mu (Debye): 1.2992
Isotropic polarizability alpha (Bohr^3): 56.17
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1277.6906
Zero-point vibrational energy (Hartree): 0.094628
Internal energy at 0 K (Hartree): -568.157236
Internal energy at 298.15 K (Hartree): -568.148028
Enthalpy at 298.15 K (Hartree): -568.147084
Free energy at 298.15 K (Hartree): -568.191965
Heat capacity at 298.15 K (cal/mol K): 32.786
Atomization energy at 0 K (kcal/mol): -1381.2991661781
Atomization energy at 298.15 K (kcal/mol): -1387.963939267
Atomization enthalpy at 298.15 K (kcal/mol): -1395.66786726
Atomization free energy at 298.15 K (kcal/mol): -1286.7580327291