Molecule SMILES: CC1COC1C(F)(F)F
Rotational constants A, B, C (GHz): 2.43649, 1.49816, 1.17915
Dipole moment mu (Debye): 2.723
Isotropic polarizability alpha (Bohr^3): 57.1
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1050.7552
Zero-point vibrational energy (Hartree): 0.120265
Internal energy at 0 K (Hartree): -569.378006
Internal energy at 298.15 K (Hartree): -569.369504
Enthalpy at 298.15 K (Hartree): -569.36856
Free energy at 298.15 K (Hartree): -569.411718
Heat capacity at 298.15 K (cal/mol K): 30.693
Atomization energy at 0 K (kcal/mol): -1519.4917081941
Atomization energy at 298.15 K (kcal/mol): -1528.376608125
Atomization enthalpy at 298.15 K (kcal/mol): -1537.266528128
Atomization free energy at 298.15 K (kcal/mol): -1410.9414363201