Molecule SMILES: OC1C(O)C1C(F)(F)F
Rotational constants A, B, C (GHz): 2.52875, 1.38962, 1.22395
Dipole moment mu (Debye): 2.3552
Isotropic polarizability alpha (Bohr^3): 50.53
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1012.1152
Zero-point vibrational energy (Hartree): 0.096123
Internal energy at 0 K (Hartree): -605.300407
Internal energy at 298.15 K (Hartree): -605.292019
Enthalpy at 298.15 K (Hartree): -605.291075
Free energy at 298.15 K (Hartree): -605.334141
Heat capacity at 298.15 K (cal/mol K): 30.872
Atomization energy at 0 K (kcal/mol): -1334.464404454
Atomization energy at 298.15 K (kcal/mol): -1341.643107414
Atomization enthalpy at 298.15 K (kcal/mol): -1349.347035407
Atomization free energy at 298.15 K (kcal/mol): -1239.0428758781