Molecule SMILES: C(C#CCO)C(F)(F)F
Rotational constants A, B, C (GHz): 4.25496, 0.61704, 0.61419
Dipole moment mu (Debye): 2.4611
Isotropic polarizability alpha (Bohr^3): 59.68
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1747.5219
Zero-point vibrational energy (Hartree): 0.095255
Internal energy at 0 K (Hartree): -568.157316
Internal energy at 298.15 K (Hartree): -568.147792
Enthalpy at 298.15 K (Hartree): -568.146848
Free energy at 298.15 K (Hartree): -568.194256
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1381.3493668981
Atomization energy at 298.15 K (kcal/mol): -1387.815847143
Atomization enthalpy at 298.15 K (kcal/mol): -1395.5197751361
Atomization free energy at 298.15 K (kcal/mol): -1288.1956558481