Molecule SMILES: COC1(CC1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.10599, 1.63232, 1.24954
Dipole moment mu (Debye): 2.0333
Isotropic polarizability alpha (Bohr^3): 57.85
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3594
Electronic spatial extent r2 (Bohr^2): 1038.1602
Zero-point vibrational energy (Hartree): 0.11898
Internal energy at 0 K (Hartree): -569.369839
Internal energy at 298.15 K (Hartree): -569.360964
Enthalpy at 298.15 K (Hartree): -569.36002
Free energy at 298.15 K (Hartree): -569.403862
Heat capacity at 298.15 K (cal/mol K): 32.244
Atomization energy at 0 K (kcal/mol): -1514.366842191
Atomization energy at 298.15 K (kcal/mol): -1523.017681265
Atomization enthalpy at 298.15 K (kcal/mol): -1531.907601268
Atomization free energy at 298.15 K (kcal/mol): -1406.0117256161