Molecule SMILES: FC(F)(F)CCOC=N
Rotational constants A, B, C (GHz): 4.80112, 0.60562, 0.59843
Dipole moment mu (Debye): 2.0154
Isotropic polarizability alpha (Bohr^3): 57.54
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1755.2959
Zero-point vibrational energy (Hartree): 0.107688
Internal energy at 0 K (Hartree): -585.45198
Internal energy at 298.15 K (Hartree): -585.442583
Enthalpy at 298.15 K (Hartree): -585.441639
Free energy at 298.15 K (Hartree): -585.489212
Heat capacity at 298.15 K (cal/mol K): 31.235
Atomization energy at 0 K (kcal/mol): -1417.3068876161
Atomization energy at 298.15 K (kcal/mol): -1424.7409867391
Atomization enthalpy at 298.15 K (kcal/mol): -1433.037910737
Atomization free energy at 298.15 K (kcal/mol): -1317.342821389