Molecule SMILES: FC(F)(F)C(=N)N1CC1
Rotational constants A, B, C (GHz): 2.80452, 1.34133, 1.11493
Dipole moment mu (Debye): 3.8917
Isotropic polarizability alpha (Bohr^3): 57.15
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1064.9157
Zero-point vibrational energy (Hartree): 0.097165
Internal energy at 0 K (Hartree): -564.339638
Internal energy at 298.15 K (Hartree): -564.331407
Enthalpy at 298.15 K (Hartree): -564.330463
Free energy at 298.15 K (Hartree): -564.373802
Heat capacity at 298.15 K (cal/mol K): 29.312
Atomization energy at 0 K (kcal/mol): -1334.8829529571
Atomization energy at 298.15 K (kcal/mol): -1342.1601748301
Atomization enthalpy at 298.15 K (kcal/mol): -1349.864102823
Atomization free energy at 298.15 K (kcal/mol): -1239.627086757