Molecule SMILES: CC1(COC1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.45449, 1.42409, 1.28199
Dipole moment mu (Debye): 1.7726
Isotropic polarizability alpha (Bohr^3): 56.9
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1024.9635
Zero-point vibrational energy (Hartree): 0.119823
Internal energy at 0 K (Hartree): -569.378912
Internal energy at 298.15 K (Hartree): -569.370301
Enthalpy at 298.15 K (Hartree): -569.369357
Free energy at 298.15 K (Hartree): -569.412946
Heat capacity at 298.15 K (cal/mol K): 31.055
Atomization energy at 0 K (kcal/mol): -1520.0602313481
Atomization energy at 298.15 K (kcal/mol): -1528.876732798
Atomization enthalpy at 298.15 K (kcal/mol): -1537.7666528011
Atomization free energy at 298.15 K (kcal/mol): -1411.7120173721