Molecule SMILES: OC1CC1CC(F)(F)F
Rotational constants A, B, C (GHz): 3.23934, 0.9207, 0.87324
Dipole moment mu (Debye): 2.7463
Isotropic polarizability alpha (Bohr^3): 57.78
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3397
Electronic spatial extent r2 (Bohr^2): 1313.3166
Zero-point vibrational energy (Hartree): 0.119841
Internal energy at 0 K (Hartree): -569.38064
Internal energy at 298.15 K (Hartree): -569.371877
Enthalpy at 298.15 K (Hartree): -569.370933
Free energy at 298.15 K (Hartree): -569.415113
Heat capacity at 298.15 K (cal/mol K): 31.989
Atomization energy at 0 K (kcal/mol): -1521.1445669001
Atomization energy at 298.15 K (kcal/mol): -1529.8656869821
Atomization enthalpy at 298.15 K (kcal/mol): -1538.7556069851
Atomization free energy at 298.15 K (kcal/mol): -1413.0718293751