Molecule SMILES: CC1OC2OC1C1CC21
Rotational constants A, B, C (GHz): 3.04588, 1.72377, 1.53235
Dipole moment mu (Debye): 1.7809
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 948.5718
Zero-point vibrational energy (Hartree): 0.161869
Internal energy at 0 K (Hartree): -423.02031
Internal energy at 298.15 K (Hartree): -423.01343
Enthalpy at 298.15 K (Hartree): -423.012486
Free energy at 298.15 K (Hartree): -423.051226
Heat capacity at 298.15 K (cal/mol K): 28.763
Atomization energy at 0 K (kcal/mol): -1858.0654441621
Atomization energy at 298.15 K (kcal/mol): -1870.6350769411
Atomization enthalpy at 298.15 K (kcal/mol): -1881.3039849591
Atomization free energy at 298.15 K (kcal/mol): -1727.954590557