Molecule SMILES: CC(=O)C(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.72629, 1.29539, 1.04705
Dipole moment mu (Debye): 2.2746
Isotropic polarizability alpha (Bohr^3): 48.76
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.1147
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 1091.9312
Zero-point vibrational energy (Hartree): 0.070421
Internal energy at 0 K (Hartree): -604.145143
Internal energy at 298.15 K (Hartree): -604.136124
Enthalpy at 298.15 K (Hartree): -604.135179
Free energy at 298.15 K (Hartree): -604.180466
Heat capacity at 298.15 K (cal/mol K): 30.119
Atomization energy at 0 K (kcal/mol): -1237.3774669921
Atomization energy at 298.15 K (kcal/mol): -1242.383106285
Atomization enthalpy at 298.15 K (kcal/mol): -1248.900414759
Atomization free energy at 298.15 K (kcal/mol): -1156.3240119891