Molecule SMILES: O=CC1OCCC2OC12
Rotational constants A, B, C (GHz): 3.12359, 1.39269, 1.06918
Dipole moment mu (Debye): 3.8292
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1107.0855
Zero-point vibrational energy (Hartree): 0.135642
Internal energy at 0 K (Hartree): -458.949874
Internal energy at 298.15 K (Hartree): -458.941981
Enthalpy at 298.15 K (Hartree): -458.941037
Free energy at 298.15 K (Hartree): -458.982991
Heat capacity at 298.15 K (cal/mol K): 29.121
Atomization energy at 0 K (kcal/mol): -1677.5329873891
Atomization energy at 298.15 K (kcal/mol): -1687.689220554
Atomization enthalpy at 298.15 K (kcal/mol): -1697.172136562
Atomization free energy at 298.15 K (kcal/mol): -1561.918219193