Molecule SMILES: OCC1C2OC(CO)C12
Rotational constants A, B, C (GHz): 2.68984, 1.09268, 0.93929
Dipole moment mu (Debye): 2.0363
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1300.9283
Zero-point vibrational energy (Hartree): 0.15867
Internal energy at 0 K (Hartree): -460.097318
Internal energy at 298.15 K (Hartree): -460.088302
Enthalpy at 298.15 K (Hartree): -460.087358
Free energy at 298.15 K (Hartree): -460.131592
Heat capacity at 298.15 K (cal/mol K): 33.425
Atomization energy at 0 K (kcal/mol): -1769.7128044711
Atomization energy at 298.15 K (kcal/mol): -1780.941450517
Atomization enthalpy at 298.15 K (kcal/mol): -1791.610358535
Atomization free energy at 298.15 K (kcal/mol): -1641.453102416