Molecule SMILES: CC1OC1(C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.65952, 1.24437, 1.1401
Dipole moment mu (Debye): 2.6248
Isotropic polarizability alpha (Bohr^3): 57.89
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3611
Electronic spatial extent r2 (Bohr^2): 1122.5339
Zero-point vibrational energy (Hartree): 0.117987
Internal energy at 0 K (Hartree): -569.386953
Internal energy at 298.15 K (Hartree): -569.377684
Enthalpy at 298.15 K (Hartree): -569.37674
Free energy at 298.15 K (Hartree): -569.421445
Heat capacity at 298.15 K (cal/mol K): 33.156
Atomization energy at 0 K (kcal/mol): -1525.106031217
Atomization energy at 298.15 K (kcal/mol): -1533.5096317451
Atomization enthalpy at 298.15 K (kcal/mol): -1542.3995517481
Atomization free energy at 298.15 K (kcal/mol): -1417.045216363