Molecule SMILES: CC1C2COC1OCC2
Rotational constants A, B, C (GHz): 2.5469, 1.65905, 1.56438
Dipole moment mu (Debye): 2.3252
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1004.8952
Zero-point vibrational energy (Hartree): 0.185961
Internal energy at 0 K (Hartree): -424.248172
Internal energy at 298.15 K (Hartree): -424.240607
Enthalpy at 298.15 K (Hartree): -424.239663
Free energy at 298.15 K (Hartree): -424.279696
Heat capacity at 298.15 K (cal/mol K): 30.837
Atomization energy at 0 K (kcal/mol): -2000.7082800061
Atomization energy at 298.15 K (kcal/mol): -2014.625174608
Atomization enthalpy at 298.15 K (kcal/mol): -2026.4800746361
Atomization free energy at 298.15 K (kcal/mol): -1857.607990101