Molecule SMILES: OC1C2C3OC2(C=O)C13
Rotational constants A, B, C (GHz): 4.04547, 1.23632, 1.07307
Dipole moment mu (Debye): 4.4873
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1081.8061
Zero-point vibrational energy (Hartree): 0.110486
Internal energy at 0 K (Hartree): -457.660773
Internal energy at 298.15 K (Hartree): -457.653211
Enthalpy at 298.15 K (Hartree): -457.652267
Free energy at 298.15 K (Hartree): -457.692977
Heat capacity at 298.15 K (cal/mol K): 28.505
Atomization energy at 0 K (kcal/mol): -1496.4621278941
Atomization energy at 298.15 K (kcal/mol): -1505.04896105
Atomization enthalpy at 298.15 K (kcal/mol): -1513.3458850481
Atomization free energy at 298.15 K (kcal/mol): -1393.645405753