Molecule SMILES: CC(C)C(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.50576, 1.15787, 1.06669
Dipole moment mu (Debye): 2.5013
Isotropic polarizability alpha (Bohr^3): 58.21
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1192.2841
Zero-point vibrational energy (Hartree): 0.118114
Internal energy at 0 K (Hartree): -569.41173
Internal energy at 298.15 K (Hartree): -569.402054
Enthalpy at 298.15 K (Hartree): -569.401109
Free energy at 298.15 K (Hartree): -569.447449
Heat capacity at 298.15 K (cal/mol K): 33.606
Atomization energy at 0 K (kcal/mol): -1540.6538217101
Atomization energy at 298.15 K (kcal/mol): -1548.8020260751
Atomization enthalpy at 298.15 K (kcal/mol): -1557.6913185691
Atomization free energy at 298.15 K (kcal/mol): -1433.3629603991