Molecule SMILES: OCC12OC3C(C13)C2O
Rotational constants A, B, C (GHz): 2.77729, 1.68454, 1.36375
Dipole moment mu (Debye): 3.2198
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 968.2637
Zero-point vibrational energy (Hartree): 0.13585
Internal energy at 0 K (Hartree): -458.887928
Internal energy at 298.15 K (Hartree): -458.880304
Enthalpy at 298.15 K (Hartree): -458.87936
Free energy at 298.15 K (Hartree): -458.919881
Heat capacity at 298.15 K (cal/mol K): 30.11
Atomization energy at 0 K (kcal/mol): -1638.6613148751
Atomization energy at 298.15 K (kcal/mol): -1648.986347961
Atomization enthalpy at 298.15 K (kcal/mol): -1658.469263969
Atomization free energy at 298.15 K (kcal/mol): -1522.316126203