Molecule SMILES: CC1C2OC1C1CC2O1
Rotational constants A, B, C (GHz): 3.51945, 1.58176, 1.50606
Dipole moment mu (Debye): 0.0597
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 960.9082
Zero-point vibrational energy (Hartree): 0.161532
Internal energy at 0 K (Hartree): -422.96215
Internal energy at 298.15 K (Hartree): -422.955462
Enthalpy at 298.15 K (Hartree): -422.954518
Free energy at 298.15 K (Hartree): -422.992775
Heat capacity at 298.15 K (cal/mol K): 28.446
Atomization energy at 0 K (kcal/mol): -1821.5695207221
Atomization energy at 298.15 K (kcal/mol): -1834.259635229
Atomization enthalpy at 298.15 K (kcal/mol): -1844.928543247
Atomization free energy at 298.15 K (kcal/mol): -1691.276061998