Molecule SMILES: OC1CC2OC3C1C23O
Rotational constants A, B, C (GHz): 3.03275, 1.5297, 1.49771
Dipole moment mu (Debye): 2.5949
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 946.9228
Zero-point vibrational energy (Hartree): 0.136855
Internal energy at 0 K (Hartree): -458.916517
Internal energy at 298.15 K (Hartree): -458.909342
Enthalpy at 298.15 K (Hartree): -458.908398
Free energy at 298.15 K (Hartree): -458.947718
Heat capacity at 298.15 K (cal/mol K): 29.482
Atomization energy at 0 K (kcal/mol): -1656.6011696761
Atomization energy at 298.15 K (kcal/mol): -1667.207954303
Atomization enthalpy at 298.15 K (kcal/mol): -1676.690870311
Atomization free energy at 298.15 K (kcal/mol): -1539.7840942361