Molecule SMILES: CC1(O)C2C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.33614, 1.85082, 1.61355
Dipole moment mu (Debye): 1.7856
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 951.9914
Zero-point vibrational energy (Hartree): 0.158586
Internal energy at 0 K (Hartree): -422.978794
Internal energy at 298.15 K (Hartree): -422.970794
Enthalpy at 298.15 K (Hartree): -422.96985
Free energy at 298.15 K (Hartree): -423.010448
Heat capacity at 298.15 K (cal/mol K): 33.092
Atomization energy at 0 K (kcal/mol): -1832.0137805181
Atomization energy at 298.15 K (kcal/mol): -1843.8806032171
Atomization enthalpy at 298.15 K (kcal/mol): -1854.549511235
Atomization free energy at 298.15 K (kcal/mol): -1702.3660285551