Molecule SMILES: C1COC(=N1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.34645, 1.20606, 1.06423
Dipole moment mu (Debye): 3.3191
Isotropic polarizability alpha (Bohr^3): 52.08
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1088.5512
Zero-point vibrational energy (Hartree): 0.086567
Internal energy at 0 K (Hartree): -584.258742
Internal energy at 298.15 K (Hartree): -584.25101
Enthalpy at 298.15 K (Hartree): -584.250065
Free energy at 298.15 K (Hartree): -584.292492
Heat capacity at 298.15 K (cal/mol K): 26.817
Atomization energy at 0 K (kcal/mol): -1296.390923388
Atomization energy at 298.15 K (kcal/mol): -1303.092719508
Atomization enthalpy at 298.15 K (kcal/mol): -1310.203023987
Atomization free energy at 298.15 K (kcal/mol): -1207.6128325951