Molecule SMILES: C1CC(C1)(C(F)(F)F)O
Rotational constants A, B, C (GHz): 2.38619, 1.49922, 1.33617
Dipole moment mu (Debye): 1.5211
Isotropic polarizability alpha (Bohr^3): 57.11
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3527
Electronic spatial extent r2 (Bohr^2): 1004.8532
Zero-point vibrational energy (Hartree): 0.119965
Internal energy at 0 K (Hartree): -569.38826
Internal energy at 298.15 K (Hartree): -569.379853
Enthalpy at 298.15 K (Hartree): -569.378909
Free energy at 298.15 K (Hartree): -569.421446
Heat capacity at 298.15 K (cal/mol K): 31.683
Atomization energy at 0 K (kcal/mol): -1525.92618548
Atomization energy at 298.15 K (kcal/mol): -1534.8706987661
Atomization enthalpy at 298.15 K (kcal/mol): -1543.7606187691
Atomization free energy at 298.15 K (kcal/mol): -1417.045843872