Molecule SMILES: C1C(CO1)(C(F)(F)F)O
Rotational constants A, B, C (GHz): 2.51281, 1.44442, 1.30557
Dipole moment mu (Debye): 1.3877
Isotropic polarizability alpha (Bohr^3): 50.21
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 980.0518
Zero-point vibrational energy (Hartree): 0.096093
Internal energy at 0 K (Hartree): -605.302002
Internal energy at 298.15 K (Hartree): -605.293743
Enthalpy at 298.15 K (Hartree): -605.292799
Free energy at 298.15 K (Hartree): -605.335449
Heat capacity at 298.15 K (cal/mol K): 29.846
Atomization energy at 0 K (kcal/mol): -1335.4652813091
Atomization energy at 298.15 K (kcal/mol): -1342.72493293
Atomization enthalpy at 298.15 K (kcal/mol): -1350.428860923
Atomization free energy at 298.15 K (kcal/mol): -1239.8636576501