Molecule SMILES: O=C1OCOCC11CO1
Rotational constants A, B, C (GHz): 2.47559, 1.85923, 1.26951
Dipole moment mu (Debye): 3.1976
Isotropic polarizability alpha (Bohr^3): 60.79
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 967.3345
Zero-point vibrational energy (Hartree): 0.112968
Internal energy at 0 K (Hartree): -494.899092
Internal energy at 298.15 K (Hartree): -494.891608
Enthalpy at 298.15 K (Hartree): -494.890664
Free energy at 298.15 K (Hartree): -494.931652
Heat capacity at 298.15 K (cal/mol K): 27.51
Atomization energy at 0 K (kcal/mol): -1509.3335925021
Atomization energy at 298.15 K (kcal/mol): -1517.968743851
Atomization enthalpy at 298.15 K (kcal/mol): -1526.265667849
Atomization free energy at 298.15 K (kcal/mol): -1406.484239893