Molecule SMILES: O=C1OCC2C3OC2C13
Rotational constants A, B, C (GHz): 3.26989, 1.6909, 1.27493
Dipole moment mu (Debye): 3.5171
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 939.8854
Zero-point vibrational energy (Hartree): 0.114315
Internal energy at 0 K (Hartree): -457.729618
Internal energy at 298.15 K (Hartree): -457.72322
Enthalpy at 298.15 K (Hartree): -457.722276
Free energy at 298.15 K (Hartree): -457.760571
Heat capacity at 298.15 K (cal/mol K): 25.213
Atomization energy at 0 K (kcal/mol): -1539.6629849991
Atomization energy at 298.15 K (kcal/mol): -1548.9802386311
Atomization enthalpy at 298.15 K (kcal/mol): -1557.2771626291
Atomization free energy at 298.15 K (kcal/mol): -1436.0612490991