Molecule SMILES: OC1C2C3OC(=O)C2C13
Rotational constants A, B, C (GHz): 5.33335, 1.23017, 1.1377
Dipole moment mu (Debye): 4.8238
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1029.3791
Zero-point vibrational energy (Hartree): 0.11409
Internal energy at 0 K (Hartree): -457.748524
Internal energy at 298.15 K (Hartree): -457.741933
Enthalpy at 298.15 K (Hartree): -457.740989
Free energy at 298.15 K (Hartree): -457.77942
Heat capacity at 298.15 K (cal/mol K): 26.262
Atomization energy at 0 K (kcal/mol): -1551.5266701531
Atomization energy at 298.15 K (kcal/mol): -1560.722814548
Atomization enthalpy at 298.15 K (kcal/mol): -1569.019738546
Atomization free energy at 298.15 K (kcal/mol): -1447.88916624