Molecule SMILES: COC1CC1C(F)(F)F
Rotational constants A, B, C (GHz): 2.52793, 1.32808, 1.08756
Dipole moment mu (Debye): 2.3359
Isotropic polarizability alpha (Bohr^3): 58.38
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1117.6819
Zero-point vibrational energy (Hartree): 0.119537
Internal energy at 0 K (Hartree): -569.368927
Internal energy at 298.15 K (Hartree): -569.360199
Enthalpy at 298.15 K (Hartree): -569.359254
Free energy at 298.15 K (Hartree): -569.402914
Heat capacity at 298.15 K (cal/mol K): 31.574
Atomization energy at 0 K (kcal/mol): -1513.7945539831
Atomization energy at 298.15 K (kcal/mol): -1522.53763688
Atomization enthalpy at 298.15 K (kcal/mol): -1531.426929374
Atomization free energy at 298.15 K (kcal/mol): -1405.4168470841