Molecule SMILES: CC1C2CCOCC12
Rotational constants A, B, C (GHz): 2.93831, 2.01557, 1.78949
Dipole moment mu (Debye): 1.2716
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 875.2297
Zero-point vibrational energy (Hartree): 0.179689
Internal energy at 0 K (Hartree): -348.999352
Internal energy at 298.15 K (Hartree): -348.992
Enthalpy at 298.15 K (Hartree): -348.991055
Free energy at 298.15 K (Hartree): -349.030528
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -1885.095394337
Atomization energy at 298.15 K (kcal/mol): -1898.2573956121
Atomization enthalpy at 298.15 K (kcal/mol): -1909.519299635
Atomization free energy at 298.15 K (kcal/mol): -1751.1598733771