Molecule SMILES: O=COC1OCC2OC12
Rotational constants A, B, C (GHz): 4.37733, 1.04505, 0.92854
Dipole moment mu (Debye): 5.6576
Isotropic polarizability alpha (Bohr^3): 62.91
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1214.7349
Zero-point vibrational energy (Hartree): 0.111848
Internal energy at 0 K (Hartree): -494.895434
Internal energy at 298.15 K (Hartree): -494.887675
Enthalpy at 298.15 K (Hartree): -494.88673
Free energy at 298.15 K (Hartree): -494.928966
Heat capacity at 298.15 K (cal/mol K): 27.357
Atomization energy at 0 K (kcal/mol): -1507.0381645801
Atomization energy at 298.15 K (kcal/mol): -1515.5007509541
Atomization enthalpy at 298.15 K (kcal/mol): -1523.7970474431
Atomization free energy at 298.15 K (kcal/mol): -1404.798750719