Molecule SMILES: CCC(N)C(F)(F)F
Rotational constants A, B, C (GHz): 3.16448, 1.40313, 1.22022
Dipole moment mu (Debye): 0.9193
Isotropic polarizability alpha (Bohr^3): 53.59
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1020.4129
Zero-point vibrational energy (Hartree): 0.126621
Internal energy at 0 K (Hartree): -511.437536
Internal energy at 298.15 K (Hartree): -511.428809
Enthalpy at 298.15 K (Hartree): -511.427865
Free energy at 298.15 K (Hartree): -511.471093
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -1448.4244314171
Atomization energy at 298.15 K (kcal/mol): -1457.1675143141
Atomization enthalpy at 298.15 K (kcal/mol): -1466.0580618261
Atomization free energy at 298.15 K (kcal/mol): -1342.16644992