Molecule SMILES: CC1C2OC3CC2C1O3
Rotational constants A, B, C (GHz): 3.13224, 1.75124, 1.74122
Dipole moment mu (Debye): 1.9833
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 903.4542
Zero-point vibrational energy (Hartree): 0.162218
Internal energy at 0 K (Hartree): -423.030355
Internal energy at 298.15 K (Hartree): -423.023653
Enthalpy at 298.15 K (Hartree): -423.022709
Free energy at 298.15 K (Hartree): -423.061151
Heat capacity at 298.15 K (cal/mol K): 27.974
Atomization energy at 0 K (kcal/mol): -1864.3687720671
Atomization energy at 298.15 K (kcal/mol): -1877.0501014481
Atomization enthalpy at 298.15 K (kcal/mol): -1887.719009466
Atomization free energy at 298.15 K (kcal/mol): -1734.182617382