Molecule SMILES: CC(=NO)CC(F)(F)F
Rotational constants A, B, C (GHz): 3.25807, 0.92522, 0.85204
Dipole moment mu (Debye): 1.7803
Isotropic polarizability alpha (Bohr^3): 57.82
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1314.007
Zero-point vibrational energy (Hartree): 0.106601
Internal energy at 0 K (Hartree): -585.422908
Internal energy at 298.15 K (Hartree): -585.413465
Enthalpy at 298.15 K (Hartree): -585.412521
Free energy at 298.15 K (Hartree): -585.458904
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -1399.0639459681
Atomization energy at 298.15 K (kcal/mol): -1406.469179677
Atomization enthalpy at 298.15 K (kcal/mol): -1414.766103675
Atomization free energy at 298.15 K (kcal/mol): -1298.324278617