Molecule SMILES: CC12OCC3CC1(O)C23
Rotational constants A, B, C (GHz): 2.4893, 1.98308, 1.35747
Dipole moment mu (Debye): 0.4396
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 985.5743
Zero-point vibrational energy (Hartree): 0.159378
Internal energy at 0 K (Hartree): -422.999164
Internal energy at 298.15 K (Hartree): -422.991256
Enthalpy at 298.15 K (Hartree): -422.990312
Free energy at 298.15 K (Hartree): -423.030908
Heat capacity at 298.15 K (cal/mol K): 31.784
Atomization energy at 0 K (kcal/mol): -1844.7961388481
Atomization energy at 298.15 K (kcal/mol): -1856.7206923751
Atomization enthalpy at 298.15 K (kcal/mol): -1867.389600393
Atomization free energy at 298.15 K (kcal/mol): -1715.204862695