Molecule SMILES: CC1(CC(F)(F)F)CO1
Rotational constants A, B, C (GHz): 2.89528, 1.10084, 1.00396
Dipole moment mu (Debye): 0.6717
Isotropic polarizability alpha (Bohr^3): 57.35
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3509
Electronic spatial extent r2 (Bohr^2): 1186.4184
Zero-point vibrational energy (Hartree): 0.118894
Internal energy at 0 K (Hartree): -569.384382
Internal energy at 298.15 K (Hartree): -569.375552
Enthalpy at 298.15 K (Hartree): -569.374608
Free energy at 298.15 K (Hartree): -569.418907
Heat capacity at 298.15 K (cal/mol K): 32.034
Atomization energy at 0 K (kcal/mol): -1523.492705578
Atomization energy at 298.15 K (kcal/mol): -1532.171782557
Atomization enthalpy at 298.15 K (kcal/mol): -1541.06170256
Atomization free energy at 298.15 K (kcal/mol): -1415.452598521