Molecule SMILES: CC1(CO1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.9301, 1.94909, 1.65154
Dipole moment mu (Debye): 2.3378
Isotropic polarizability alpha (Bohr^3): 46.77
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.364
Electronic spatial extent r2 (Bohr^2): 799.441
Zero-point vibrational energy (Hartree): 0.090405
Internal energy at 0 K (Hartree): -530.091226
Internal energy at 298.15 K (Hartree): -530.083646
Enthalpy at 298.15 K (Hartree): -530.082702
Free energy at 298.15 K (Hartree): -530.123438
Heat capacity at 298.15 K (cal/mol K): 27.271
Atomization energy at 0 K (kcal/mol): -1243.7253480361
Atomization energy at 298.15 K (kcal/mol): -1250.5225255241
Atomization enthalpy at 298.15 K (kcal/mol): -1257.6340850211
Atomization free energy at 298.15 K (kcal/mol): -1156.7318928391