Molecule SMILES: FC(F)(F)C(=O)OC=N
Rotational constants A, B, C (GHz): 3.3057, 1.01797, 0.9022
Dipole moment mu (Debye): 2.0382
Isotropic polarizability alpha (Bohr^3): 47.84
HOMO energy (Hartree): -0.3013
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1205.8748
Zero-point vibrational energy (Hartree): 0.060502
Internal energy at 0 K (Hartree): -620.20185
Internal energy at 298.15 K (Hartree): -620.193432
Enthalpy at 298.15 K (Hartree): -620.192488
Free energy at 298.15 K (Hartree): -620.236832
Heat capacity at 298.15 K (cal/mol K): 27.904
Atomization energy at 0 K (kcal/mol): -1124.3574485111
Atomization energy at 298.15 K (kcal/mol): -1128.8510404601
Atomization enthalpy at 298.15 K (kcal/mol): -1134.7759804381
Atomization free energy at 298.15 K (kcal/mol): -1049.4673869061