Molecule SMILES: C1C2COCC3CC12O3
Rotational constants A, B, C (GHz): 2.42002, 2.15711, 1.46279
Dipole moment mu (Debye): 0.8763
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 936.5601
Zero-point vibrational energy (Hartree): 0.161204
Internal energy at 0 K (Hartree): -422.960303
Internal energy at 298.15 K (Hartree): -422.953276
Enthalpy at 298.15 K (Hartree): -422.952331
Free energy at 298.15 K (Hartree): -422.99128
Heat capacity at 298.15 K (cal/mol K): 29.297
Atomization energy at 0 K (kcal/mol): -1820.4105115991
Atomization energy at 298.15 K (kcal/mol): -1832.8879005551
Atomization enthalpy at 298.15 K (kcal/mol): -1843.556181064
Atomization free energy at 298.15 K (kcal/mol): -1690.337936043