Molecule SMILES: O1C2C3C1C1OC3OC21
Rotational constants A, B, C (GHz): 3.43581, 2.22064, 1.94925
Dipole moment mu (Debye): 0.8994
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 738.9444
Zero-point vibrational energy (Hartree): 0.11684
Internal energy at 0 K (Hartree): -457.728693
Internal energy at 298.15 K (Hartree): -457.72378
Enthalpy at 298.15 K (Hartree): -457.722836
Free energy at 298.15 K (Hartree): -457.757811
Heat capacity at 298.15 K (cal/mol K): 21.9
Atomization energy at 0 K (kcal/mol): -1539.0825391741
Atomization energy at 298.15 K (kcal/mol): -1549.331643671
Atomization enthalpy at 298.15 K (kcal/mol): -1557.628567669
Atomization free energy at 298.15 K (kcal/mol): -1434.329324259