Molecule SMILES: COC1COC(=O)C1O
Rotational constants A, B, C (GHz): 2.46958, 1.51695, 1.12765
Dipole moment mu (Debye): 3.5734
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1100.5585
Zero-point vibrational energy (Hartree): 0.135386
Internal energy at 0 K (Hartree): -496.124168
Internal energy at 298.15 K (Hartree): -496.115535
Enthalpy at 298.15 K (Hartree): -496.11459
Free energy at 298.15 K (Hartree): -496.157629
Heat capacity at 298.15 K (cal/mol K): 31.374
Atomization energy at 0 K (kcal/mol): -1650.2281882721
Atomization energy at 298.15 K (kcal/mol): -1659.9194372681
Atomization enthalpy at 298.15 K (kcal/mol): -1669.4017257671
Atomization free energy at 298.15 K (kcal/mol): -1534.5732595