Molecule SMILES: C#CCOCC(F)(F)F
Rotational constants A, B, C (GHz): 4.26963, 0.69679, 0.67513
Dipole moment mu (Debye): 2.7091
Isotropic polarizability alpha (Bohr^3): 57.89
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1580.8729
Zero-point vibrational energy (Hartree): 0.09435
Internal energy at 0 K (Hartree): -568.139842
Internal energy at 298.15 K (Hartree): -568.130595
Enthalpy at 298.15 K (Hartree): -568.129651
Free energy at 298.15 K (Hartree): -568.175567
Heat capacity at 298.15 K (cal/mol K): 31.639
Atomization energy at 0 K (kcal/mol): -1370.3842746321
Atomization energy at 298.15 K (kcal/mol): -1377.02457487
Atomization enthalpy at 298.15 K (kcal/mol): -1384.728502863
Atomization free energy at 298.15 K (kcal/mol): -1276.468140147