Molecule SMILES: c1c(non1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.62383, 1.20407, 1.07365
Dipole moment mu (Debye): 2.0032
Isotropic polarizability alpha (Bohr^3): 45.55
HOMO energy (Hartree): -0.3411
LUMO energy (Hartree): -0.0737
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1015.8588
Zero-point vibrational energy (Hartree): 0.05071
Internal energy at 0 K (Hartree): -599.059501
Internal energy at 298.15 K (Hartree): -599.0526
Enthalpy at 298.15 K (Hartree): -599.051655
Free energy at 298.15 K (Hartree): -599.092917
Heat capacity at 298.15 K (cal/mol K): 23.937
Atomization energy at 0 K (kcal/mol): -1023.103851289
Atomization energy at 298.15 K (kcal/mol): -1027.660821647
Atomization enthalpy at 298.15 K (kcal/mol): -1032.992138111
Atomization free energy at 298.15 K (kcal/mol): -953.8645082291