Molecule SMILES: FC(F)(F)C(=O)C1CO1
Rotational constants A, B, C (GHz): 3.14211, 1.10364, 1.0186
Dipole moment mu (Debye): 2.6747
Isotropic polarizability alpha (Bohr^3): 48.85
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1123.8456
Zero-point vibrational energy (Hartree): 0.072034
Internal energy at 0 K (Hartree): -604.102619
Internal energy at 298.15 K (Hartree): -604.094403
Enthalpy at 298.15 K (Hartree): -604.093459
Free energy at 298.15 K (Hartree): -604.137084
Heat capacity at 298.15 K (cal/mol K): 27.95
Atomization energy at 0 K (kcal/mol): -1210.6932742761
Atomization energy at 298.15 K (kcal/mol): -1216.2028032961
Atomization enthalpy at 298.15 K (kcal/mol): -1222.7207392791
Atomization free energy at 298.15 K (kcal/mol): -1129.101416551