Molecule SMILES: C1CC1(CC(F)(F)F)O
Rotational constants A, B, C (GHz): 2.98126, 1.10089, 1.02065
Dipole moment mu (Debye): 2.8434
Isotropic polarizability alpha (Bohr^3): 57.72
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1180.2476
Zero-point vibrational energy (Hartree): 0.119146
Internal energy at 0 K (Hartree): -569.381806
Internal energy at 298.15 K (Hartree): -569.373022
Enthalpy at 298.15 K (Hartree): -569.372078
Free energy at 298.15 K (Hartree): -569.416155
Heat capacity at 298.15 K (cal/mol K): 32.511
Atomization energy at 0 K (kcal/mol): -1521.876242394
Atomization energy at 298.15 K (kcal/mol): -1530.584184787
Atomization enthalpy at 298.15 K (kcal/mol): -1539.47410479
Atomization free energy at 298.15 K (kcal/mol): -1413.7256937531