Molecule SMILES: C(CC(F)(F)F)CO
Rotational constants A, B, C (GHz): 4.67338, 0.8579, 0.8438
Dipole moment mu (Debye): 3.1045
Isotropic polarizability alpha (Bohr^3): 50.74
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3446
Electronic spatial extent r2 (Bohr^2): 1315.2539
Zero-point vibrational energy (Hartree): 0.114243
Internal energy at 0 K (Hartree): -531.311262
Internal energy at 298.15 K (Hartree): -531.302619
Enthalpy at 298.15 K (Hartree): -531.301675
Free energy at 298.15 K (Hartree): -531.345626
Heat capacity at 298.15 K (cal/mol K): 29.744
Atomization energy at 0 K (kcal/mol): -1381.4572984461
Atomization energy at 298.15 K (kcal/mol): -1389.3645393551
Atomization enthalpy at 298.15 K (kcal/mol): -1397.6620908621
Atomization free energy at 298.15 K (kcal/mol): -1282.4432808451