Molecule SMILES: CC1CC1(O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.65178, 1.23722, 1.16724
Dipole moment mu (Debye): 1.863
Isotropic polarizability alpha (Bohr^3): 57.94
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.345
Electronic spatial extent r2 (Bohr^2): 1110.5923
Zero-point vibrational energy (Hartree): 0.118821
Internal energy at 0 K (Hartree): -569.385046
Internal energy at 298.15 K (Hartree): -569.37603
Enthalpy at 298.15 K (Hartree): -569.375086
Free energy at 298.15 K (Hartree): -569.418859
Heat capacity at 298.15 K (cal/mol K): 33.255
Atomization energy at 0 K (kcal/mol): -1523.9093715541
Atomization energy at 298.15 K (kcal/mol): -1532.4717318591
Atomization enthalpy at 298.15 K (kcal/mol): -1541.3616518621
Atomization free energy at 298.15 K (kcal/mol): -1415.4224780891