Molecule SMILES: C1CC1C(F)(F)F
Rotational constants A, B, C (GHz): 4.44037, 2.14101, 2.01553
Dipole moment mu (Debye): 2.2018
Isotropic polarizability alpha (Bohr^3): 43.02
HOMO energy (Hartree): -0.316
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3997
Electronic spatial extent r2 (Bohr^2): 662.1518
Zero-point vibrational energy (Hartree): 0.08696
Internal energy at 0 K (Hartree): -454.878708
Internal energy at 298.15 K (Hartree): -454.872379
Enthalpy at 298.15 K (Hartree): -454.871435
Free energy at 298.15 K (Hartree): -454.909382
Heat capacity at 298.15 K (cal/mol K): 22.913
Atomization energy at 0 K (kcal/mol): -1150.892294085
Atomization energy at 298.15 K (kcal/mol): -1157.5859325881
Atomization enthalpy at 298.15 K (kcal/mol): -1164.1051235891
Atomization free energy at 298.15 K (kcal/mol): -1072.316872123