Molecule SMILES: CC1(C)NC1C(F)(F)F
Rotational constants A, B, C (GHz): 2.78747, 1.13152, 1.07386
Dipole moment mu (Debye): 3.1101
Isotropic polarizability alpha (Bohr^3): 61.75
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1186.0262
Zero-point vibrational energy (Hartree): 0.131017
Internal energy at 0 K (Hartree): -549.501933
Internal energy at 298.15 K (Hartree): -549.492766
Enthalpy at 298.15 K (Hartree): -549.491821
Free energy at 298.15 K (Hartree): -549.536419
Heat capacity at 298.15 K (cal/mol K): 33.554
Atomization energy at 0 K (kcal/mol): -1584.9860775421
Atomization energy at 298.15 K (kcal/mol): -1594.342236732
Atomization enthalpy at 298.15 K (kcal/mol): -1603.8245252311
Atomization free energy at 298.15 K (kcal/mol): -1470.1839335011