Molecule SMILES: OCC1NC1C(F)(F)F
Rotational constants A, B, C (GHz): 3.16635, 0.99684, 0.92575
Dipole moment mu (Debye): 2.4836
Isotropic polarizability alpha (Bohr^3): 54.52
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1239.8119
Zero-point vibrational energy (Hartree): 0.109005
Internal energy at 0 K (Hartree): -585.416908
Internal energy at 298.15 K (Hartree): -585.408223
Enthalpy at 298.15 K (Hartree): -585.407279
Free energy at 298.15 K (Hartree): -585.451667
Heat capacity at 298.15 K (cal/mol K): 30.925
Atomization energy at 0 K (kcal/mol): -1395.2988919681
Atomization energy at 298.15 K (kcal/mol): -1403.179777499
Atomization enthalpy at 298.15 K (kcal/mol): -1411.4767014971
Atomization free energy at 298.15 K (kcal/mol): -1293.7829959841