Molecule SMILES: CC1CC1(C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.54272, 1.23429, 1.14871
Dipole moment mu (Debye): 2.2481
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2877
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3751
Electronic spatial extent r2 (Bohr^2): 1154.7058
Zero-point vibrational energy (Hartree): 0.142393
Internal energy at 0 K (Hartree): -533.462415
Internal energy at 298.15 K (Hartree): -533.453007
Enthalpy at 298.15 K (Hartree): -533.452063
Free energy at 298.15 K (Hartree): -533.496783
Heat capacity at 298.15 K (cal/mol K): 34.574
Atomization energy at 0 K (kcal/mol): -1708.792348224
Atomization energy at 298.15 K (kcal/mol): -1718.886457998
Atomization enthalpy at 298.15 K (kcal/mol): -1728.9623700111
Atomization free energy at 298.15 K (kcal/mol): -1587.5387841541