Molecule SMILES: CC1C(O)C1C(F)(F)F
Rotational constants A, B, C (GHz): 2.40732, 1.3816, 1.19492
Dipole moment mu (Debye): 1.8757
Isotropic polarizability alpha (Bohr^3): 57.8
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 1069.8408
Zero-point vibrational energy (Hartree): 0.119595
Internal energy at 0 K (Hartree): -569.378243
Internal energy at 298.15 K (Hartree): -569.369373
Enthalpy at 298.15 K (Hartree): -569.368429
Free energy at 298.15 K (Hartree): -569.412444
Heat capacity at 298.15 K (cal/mol K): 32.494
Atomization energy at 0 K (kcal/mol): -1519.6404278271
Atomization energy at 298.15 K (kcal/mol): -1528.294404446
Atomization enthalpy at 298.15 K (kcal/mol): -1537.184324449
Atomization free energy at 298.15 K (kcal/mol): -1411.3970078541