Molecule SMILES: CCC1NC1C(F)(F)F
Rotational constants A, B, C (GHz): 3.11992, 0.99539, 0.91929
Dipole moment mu (Debye): 2.8914
Isotropic polarizability alpha (Bohr^3): 61.92
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1306.0487
Zero-point vibrational energy (Hartree): 0.132034
Internal energy at 0 K (Hartree): -549.496316
Internal energy at 298.15 K (Hartree): -549.487278
Enthalpy at 298.15 K (Hartree): -549.486333
Free energy at 298.15 K (Hartree): -549.531296
Heat capacity at 298.15 K (cal/mol K): 32.458
Atomization energy at 0 K (kcal/mol): -1581.461359489
Atomization energy at 298.15 K (kcal/mol): -1590.89846734
Atomization enthalpy at 298.15 K (kcal/mol): -1600.380755839
Atomization free energy at 298.15 K (kcal/mol): -1466.969204894