Molecule SMILES: CCNCC(F)(F)F
Rotational constants A, B, C (GHz): 4.2244, 1.03846, 1.02095
Dipole moment mu (Debye): 2.7148
Isotropic polarizability alpha (Bohr^3): 54.73
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1184.6442
Zero-point vibrational energy (Hartree): 0.126529
Internal energy at 0 K (Hartree): -511.426036
Internal energy at 298.15 K (Hartree): -511.41736
Enthalpy at 298.15 K (Hartree): -511.416415
Free energy at 298.15 K (Hartree): -511.460379
Heat capacity at 298.15 K (cal/mol K): 30.328
Atomization energy at 0 K (kcal/mol): -1441.2080779171
Atomization energy at 298.15 K (kcal/mol): -1449.983163773
Atomization enthalpy at 298.15 K (kcal/mol): -1458.8730837761
Atomization free energy at 298.15 K (kcal/mol): -1335.443318494