Molecule SMILES: CNC(=O)CC(F)(F)F
Rotational constants A, B, C (GHz): 2.9707, 1.00995, 0.88851
Dipole moment mu (Debye): 2.5938
Isotropic polarizability alpha (Bohr^3): 55.77
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1283.3184
Zero-point vibrational energy (Hartree): 0.10809
Internal energy at 0 K (Hartree): -585.49157
Internal energy at 298.15 K (Hartree): -585.482181
Enthalpy at 298.15 K (Hartree): -585.481237
Free energy at 298.15 K (Hartree): -585.527441
Heat capacity at 298.15 K (cal/mol K): 32.073
Atomization energy at 0 K (kcal/mol): -1442.1499689261
Atomization energy at 298.15 K (kcal/mol): -1449.589088121
Atomization enthalpy at 298.15 K (kcal/mol): -1457.886012119
Atomization free energy at 298.15 K (kcal/mol): -1341.33186295