Molecule SMILES: CC12OCC(C1O)C2O
Rotational constants A, B, C (GHz): 2.12256, 1.6909, 1.54474
Dipole moment mu (Debye): 3.2422
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1006.2387
Zero-point vibrational energy (Hartree): 0.158423
Internal energy at 0 K (Hartree): -460.134975
Internal energy at 298.15 K (Hartree): -460.126292
Enthalpy at 298.15 K (Hartree): -460.125348
Free energy at 298.15 K (Hartree): -460.167498
Heat capacity at 298.15 K (cal/mol K): 33.814
Atomization energy at 0 K (kcal/mol): -1793.3429108841
Atomization energy at 298.15 K (kcal/mol): -1804.7805174271
Atomization enthalpy at 298.15 K (kcal/mol): -1815.449425445
Atomization free energy at 298.15 K (kcal/mol): -1663.9844405701