Molecule SMILES: CNCC(F)(F)F
Rotational constants A, B, C (GHz): 5.01784, 1.51648, 1.4962
Dipole moment mu (Debye): 2.3821
Isotropic polarizability alpha (Bohr^3): 43.79
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 839.2328
Zero-point vibrational energy (Hartree): 0.098192
Internal energy at 0 K (Hartree): -472.135006
Internal energy at 298.15 K (Hartree): -472.127654
Enthalpy at 298.15 K (Hartree): -472.12671
Free energy at 298.15 K (Hartree): -472.167022
Heat capacity at 298.15 K (cal/mol K): 25.289
Atomization energy at 0 K (kcal/mol): -1162.774804509
Atomization energy at 298.15 K (kcal/mol): -1169.71442654
Atomization enthalpy at 298.15 K (kcal/mol): -1176.8266135461
Atomization free energy at 298.15 K (kcal/mol): -1078.04791182