Molecule SMILES: CC1CC1(N)C(F)(F)F
Rotational constants A, B, C (GHz): 2.59891, 1.23725, 1.16004
Dipole moment mu (Debye): 3.2362
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1129.9394
Zero-point vibrational energy (Hartree): 0.131232
Internal energy at 0 K (Hartree): -549.503966
Internal energy at 298.15 K (Hartree): -549.494597
Enthalpy at 298.15 K (Hartree): -549.493653
Free energy at 298.15 K (Hartree): -549.538217
Heat capacity at 298.15 K (cal/mol K): 34.411
Atomization energy at 0 K (kcal/mol): -1586.261803339
Atomization energy at 298.15 K (kcal/mol): -1595.4912057111
Atomization enthalpy at 298.15 K (kcal/mol): -1604.9741217191
Atomization free energy at 298.15 K (kcal/mol): -1471.3121946831