Molecule SMILES: C1C=C(CO1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.31671, 1.11718, 0.99126
Dipole moment mu (Debye): 1.5644
Isotropic polarizability alpha (Bohr^3): 56.62
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1148.0629
Zero-point vibrational energy (Hartree): 0.097447
Internal energy at 0 K (Hartree): -568.1934
Internal energy at 298.15 K (Hartree): -568.185471
Enthalpy at 298.15 K (Hartree): -568.184527
Free energy at 298.15 K (Hartree): -568.227167
Heat capacity at 298.15 K (cal/mol K): 27.928
Atomization energy at 0 K (kcal/mol): -1403.992401654
Atomization energy at 298.15 K (kcal/mol): -1411.4597587541
Atomization enthalpy at 298.15 K (kcal/mol): -1419.163686747
Atomization free energy at 298.15 K (kcal/mol): -1308.8476045471