Molecule SMILES: C1CN(C1)CC(F)(F)F
Rotational constants A, B, C (GHz): 3.66098, 0.93609, 0.88321
Dipole moment mu (Debye): 2.5899
Isotropic polarizability alpha (Bohr^3): 62.28
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1317.6999
Zero-point vibrational energy (Hartree): 0.132725
Internal energy at 0 K (Hartree): -549.492446
Internal energy at 298.15 K (Hartree): -549.483984
Enthalpy at 298.15 K (Hartree): -549.48304
Free energy at 298.15 K (Hartree): -549.526649
Heat capacity at 298.15 K (cal/mol K): 30.595
Atomization energy at 0 K (kcal/mol): -1579.032899659
Atomization energy at 298.15 K (kcal/mol): -1588.831452694
Atomization enthalpy at 298.15 K (kcal/mol): -1598.314368702
Atomization free energy at 298.15 K (kcal/mol): -1464.0531705711