Molecule SMILES: c1cnoc1C(F)(F)F
Rotational constants A, B, C (GHz): 3.59719, 1.2281, 1.09008
Dipole moment mu (Debye): 2.8221
Isotropic polarizability alpha (Bohr^3): 49.57
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1023.5001
Zero-point vibrational energy (Hartree): 0.062941
Internal energy at 0 K (Hartree): -583.038045
Internal energy at 298.15 K (Hartree): -583.031051
Enthalpy at 298.15 K (Hartree): -583.030107
Free energy at 298.15 K (Hartree): -583.070791
Heat capacity at 298.15 K (cal/mol K): 24.788
Atomization energy at 0 K (kcal/mol): -1158.2441895291
Atomization energy at 298.15 K (kcal/mol): -1163.6319818031
Atomization enthalpy at 298.15 K (kcal/mol): -1169.5569217811
Atomization free energy at 298.15 K (kcal/mol): -1082.207041472