Molecule SMILES: CC1(CC1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.8466, 1.91845, 1.63503
Dipole moment mu (Debye): 2.1259
Isotropic polarizability alpha (Bohr^3): 53.66
HOMO energy (Hartree): -0.2988
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3903
Electronic spatial extent r2 (Bohr^2): 836.8148
Zero-point vibrational energy (Hartree): 0.114662
Internal energy at 0 K (Hartree): -494.172009
Internal energy at 298.15 K (Hartree): -494.16424
Enthalpy at 298.15 K (Hartree): -494.163296
Free energy at 298.15 K (Hartree): -494.204231
Heat capacity at 298.15 K (cal/mol K): 28.848
Atomization energy at 0 K (kcal/mol): -1430.7506404321
Atomization energy at 298.15 K (kcal/mol): -1439.2069517161
Atomization enthalpy at 298.15 K (kcal/mol): -1447.5045032231
Atomization free energy at 298.15 K (kcal/mol): -1330.6485222251