Molecule SMILES: OC1C(O)C11CCOC1
Rotational constants A, B, C (GHz): 2.94484, 1.16722, 1.14187
Dipole moment mu (Debye): 2.1814
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1169.1899
Zero-point vibrational energy (Hartree): 0.159408
Internal energy at 0 K (Hartree): -460.134029
Internal energy at 298.15 K (Hartree): -460.125401
Enthalpy at 298.15 K (Hartree): -460.124456
Free energy at 298.15 K (Hartree): -460.167556
Heat capacity at 298.15 K (cal/mol K): 32.705
Atomization energy at 0 K (kcal/mol): -1792.7492873701
Atomization energy at 298.15 K (kcal/mol): -1804.221406908
Atomization enthalpy at 298.15 K (kcal/mol): -1814.889687417
Atomization free energy at 298.15 K (kcal/mol): -1664.020836092