Molecule SMILES: CCC(C=O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.13735, 1.25575, 0.95619
Dipole moment mu (Debye): 1.9613
Isotropic polarizability alpha (Bohr^3): 58.19
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1226.8549
Zero-point vibrational energy (Hartree): 0.118127
Internal energy at 0 K (Hartree): -569.411087
Internal energy at 298.15 K (Hartree): -569.401507
Enthalpy at 298.15 K (Hartree): -569.400562
Free energy at 298.15 K (Hartree): -569.446675
Heat capacity at 298.15 K (cal/mol K): 33.012
Atomization energy at 0 K (kcal/mol): -1540.250333423
Atomization energy at 298.15 K (kcal/mol): -1548.4587786521
Atomization enthalpy at 298.15 K (kcal/mol): -1557.3480711461
Atomization free energy at 298.15 K (kcal/mol): -1432.8772684331