Molecule SMILES: OCCC1OC2C(O)C12
Rotational constants A, B, C (GHz): 3.38591, 0.94988, 0.86698
Dipole moment mu (Debye): 1.8165
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1374.9692
Zero-point vibrational energy (Hartree): 0.158387
Internal energy at 0 K (Hartree): -460.101118
Internal energy at 298.15 K (Hartree): -460.092208
Enthalpy at 298.15 K (Hartree): -460.091263
Free energy at 298.15 K (Hartree): -460.135247
Heat capacity at 298.15 K (cal/mol K): 33.337
Atomization energy at 0 K (kcal/mol): -1772.0973386711
Atomization energy at 298.15 K (kcal/mol): -1783.392500671
Atomization enthalpy at 298.15 K (kcal/mol): -1794.06078118
Atomization free energy at 298.15 K (kcal/mol): -1643.746647811