Molecule SMILES: CC1NC1CC(F)(F)F
Rotational constants A, B, C (GHz): 3.35801, 0.87353, 0.83268
Dipole moment mu (Debye): 2.7951
Isotropic polarizability alpha (Bohr^3): 61.83
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1398.8026
Zero-point vibrational energy (Hartree): 0.131854
Internal energy at 0 K (Hartree): -549.500304
Internal energy at 298.15 K (Hartree): -549.491232
Enthalpy at 298.15 K (Hartree): -549.490288
Free energy at 298.15 K (Hartree): -549.535455
Heat capacity at 298.15 K (cal/mol K): 32.539
Atomization energy at 0 K (kcal/mol): -1583.9638653811
Atomization energy at 298.15 K (kcal/mol): -1593.379637926
Atomization enthalpy at 298.15 K (kcal/mol): -1602.8625539341
Atomization free energy at 298.15 K (kcal/mol): -1469.579014825