Molecule SMILES: CC1CC(N1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.5166, 0.97867, 0.93079
Dipole moment mu (Debye): 3.1008
Isotropic polarizability alpha (Bohr^3): 61.19
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1282.7193
Zero-point vibrational energy (Hartree): 0.132619
Internal energy at 0 K (Hartree): -549.502544
Internal energy at 298.15 K (Hartree): -549.493897
Enthalpy at 298.15 K (Hartree): -549.492953
Free energy at 298.15 K (Hartree): -549.536645
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1585.369485541
Atomization energy at 298.15 K (kcal/mol): -1595.051949411
Atomization enthalpy at 298.15 K (kcal/mol): -1604.5348654191
Atomization free energy at 298.15 K (kcal/mol): -1470.3257505351