Molecule SMILES: CC1(C)CC1C(F)(F)F
Rotational constants A, B, C (GHz): 2.71755, 1.1406, 1.0884
Dipole moment mu (Debye): 2.2714
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.2858
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3646
Electronic spatial extent r2 (Bohr^2): 1193.3505
Zero-point vibrational energy (Hartree): 0.142676
Internal energy at 0 K (Hartree): -533.461126
Internal energy at 298.15 K (Hartree): -533.451949
Enthalpy at 298.15 K (Hartree): -533.451005
Free energy at 298.15 K (Hartree): -533.495207
Heat capacity at 298.15 K (cal/mol K): 34.263
Atomization energy at 0 K (kcal/mol): -1707.9834891231
Atomization energy at 298.15 K (kcal/mol): -1718.2225534761
Atomization enthalpy at 298.15 K (kcal/mol): -1728.2984654891
Atomization free energy at 298.15 K (kcal/mol): -1586.5498299701