Molecule SMILES: CC(O)(C#C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.16058, 1.49872, 1.32461
Dipole moment mu (Debye): 1.5467
Isotropic polarizability alpha (Bohr^3): 56.01
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1007.9551
Zero-point vibrational energy (Hartree): 0.093747
Internal energy at 0 K (Hartree): -568.158808
Internal energy at 298.15 K (Hartree): -568.149535
Enthalpy at 298.15 K (Hartree): -568.148591
Free energy at 298.15 K (Hartree): -568.192655
Heat capacity at 298.15 K (cal/mol K): 33.893
Atomization energy at 0 K (kcal/mol): -1382.2856103261
Atomization energy at 298.15 K (kcal/mol): -1388.9095953301
Atomization enthalpy at 298.15 K (kcal/mol): -1396.6135233231
Atomization free energy at 298.15 K (kcal/mol): -1287.191013939