Molecule SMILES: CC1COC(C)C1C
Rotational constants A, B, C (GHz): 3.24731, 1.69958, 1.31875
Dipole moment mu (Debye): 1.5318
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1037.0611
Zero-point vibrational energy (Hartree): 0.200401
Internal energy at 0 K (Hartree): -350.223742
Internal energy at 298.15 K (Hartree): -350.214833
Enthalpy at 298.15 K (Hartree): -350.213889
Free energy at 298.15 K (Hartree): -350.256688
Heat capacity at 298.15 K (cal/mol K): 33.784
Atomization energy at 0 K (kcal/mol): -2025.5595189331
Atomization energy at 298.15 K (kcal/mol): -2039.521594183
Atomization enthalpy at 298.15 K (kcal/mol): -2051.970117725
Atomization free energy at 298.15 K (kcal/mol): -1879.363727131