Molecule SMILES: OCC1C2(O)CC1(O)C2
Rotational constants A, B, C (GHz): 2.29355, 1.50088, 1.07983
Dipole moment mu (Debye): 4.1869
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1146.8387
Zero-point vibrational energy (Hartree): 0.158308
Internal energy at 0 K (Hartree): -460.10089
Internal energy at 298.15 K (Hartree): -460.091976
Enthalpy at 298.15 K (Hartree): -460.091032
Free energy at 298.15 K (Hartree): -460.134147
Heat capacity at 298.15 K (cal/mol K): 34.729
Atomization energy at 0 K (kcal/mol): -1771.9542666191
Atomization energy at 298.15 K (kcal/mol): -1783.246918583
Atomization enthalpy at 298.15 K (kcal/mol): -1793.915826601
Atomization free energy at 298.15 K (kcal/mol): -1643.056387911