Molecule SMILES: C1C(CO1)(C(F)(F)F)N
Rotational constants A, B, C (GHz): 2.48044, 1.43496, 1.29546
Dipole moment mu (Debye): 1.6858
Isotropic polarizability alpha (Bohr^3): 53.5
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 999.9274
Zero-point vibrational energy (Hartree): 0.108954
Internal energy at 0 K (Hartree): -585.423114
Internal energy at 298.15 K (Hartree): -585.414646
Enthalpy at 298.15 K (Hartree): -585.413702
Free energy at 298.15 K (Hartree): -585.456786
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -1399.1932128221
Atomization energy at 298.15 K (kcal/mol): -1407.210267806
Atomization enthalpy at 298.15 K (kcal/mol): -1415.507191804
Atomization free energy at 298.15 K (kcal/mol): -1296.9952145551