Molecule SMILES: NC(CCO)C(F)(F)F
Rotational constants A, B, C (GHz): 2.9187, 0.85617, 0.77047
Dipole moment mu (Debye): 2.0845
Isotropic polarizability alpha (Bohr^3): 57.57
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1451.6946
Zero-point vibrational energy (Hartree): 0.131586
Internal energy at 0 K (Hartree): -586.645786
Internal energy at 298.15 K (Hartree): -586.635912
Enthalpy at 298.15 K (Hartree): -586.634968
Free energy at 298.15 K (Hartree): -586.68142
Heat capacity at 298.15 K (cal/mol K): 34.814
Atomization energy at 0 K (kcal/mol): -1538.5792769561
Atomization energy at 298.15 K (kcal/mol): -1547.491159774
Atomization enthalpy at 298.15 K (kcal/mol): -1556.9740757821
Atomization free energy at 298.15 K (kcal/mol): -1424.2414895751