Molecule SMILES: COC1OC(=O)CC1O
Rotational constants A, B, C (GHz): 2.15012, 1.57814, 1.02598
Dipole moment mu (Debye): 3.2442
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1158.0732
Zero-point vibrational energy (Hartree): 0.134912
Internal energy at 0 K (Hartree): -496.133372
Internal energy at 298.15 K (Hartree): -496.12453
Enthalpy at 298.15 K (Hartree): -496.123586
Free energy at 298.15 K (Hartree): -496.167242
Heat capacity at 298.15 K (cal/mol K): 31.831
Atomization energy at 0 K (kcal/mol): -1656.0037811081
Atomization energy at 298.15 K (kcal/mol): -1665.563880723
Atomization enthalpy at 298.15 K (kcal/mol): -1675.046796731
Atomization free energy at 298.15 K (kcal/mol): -1540.6055035171