Molecule SMILES: COC=NCC(F)(F)F
Rotational constants A, B, C (GHz): 3.59983, 0.82257, 0.76612
Dipole moment mu (Debye): 1.898
Isotropic polarizability alpha (Bohr^3): 58.56
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1450.8316
Zero-point vibrational energy (Hartree): 0.106981
Internal energy at 0 K (Hartree): -585.442899
Internal energy at 298.15 K (Hartree): -585.43332
Enthalpy at 298.15 K (Hartree): -585.432376
Free energy at 298.15 K (Hartree): -585.47908
Heat capacity at 298.15 K (cal/mol K): 31.925
Atomization energy at 0 K (kcal/mol): -1411.6084783871
Atomization energy at 298.15 K (kcal/mol): -1418.928370872
Atomization enthalpy at 298.15 K (kcal/mol): -1427.22529487
Atomization free energy at 298.15 K (kcal/mol): -1310.984900201