Molecule SMILES: NC(C1CC1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.57622, 1.22991, 1.01834
Dipole moment mu (Debye): 0.9583
Isotropic polarizability alpha (Bohr^3): 60.93
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 1181.9442
Zero-point vibrational energy (Hartree): 0.132594
Internal energy at 0 K (Hartree): -549.500981
Internal energy at 298.15 K (Hartree): -549.492043
Enthalpy at 298.15 K (Hartree): -549.491099
Free energy at 298.15 K (Hartree): -549.535218
Heat capacity at 298.15 K (cal/mol K): 32.929
Atomization energy at 0 K (kcal/mol): -1584.3886889741
Atomization energy at 298.15 K (kcal/mol): -1593.888547725
Atomization enthalpy at 298.15 K (kcal/mol): -1603.3714637331
Atomization free energy at 298.15 K (kcal/mol): -1469.430295192