Molecule SMILES: O=C1C2COC1C1OC21
Rotational constants A, B, C (GHz): 2.42815, 2.15765, 1.72151
Dipole moment mu (Debye): 3.2329
Isotropic polarizability alpha (Bohr^3): 62.8
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 835.7813
Zero-point vibrational energy (Hartree): 0.114197
Internal energy at 0 K (Hartree): -457.7418
Internal energy at 298.15 K (Hartree): -457.735448
Enthalpy at 298.15 K (Hartree): -457.734504
Free energy at 298.15 K (Hartree): -457.772388
Heat capacity at 298.15 K (cal/mol K): 25.499
Atomization energy at 0 K (kcal/mol): -1547.3072996371
Atomization energy at 298.15 K (kcal/mol): -1556.653418683
Atomization enthalpy at 298.15 K (kcal/mol): -1564.950342681
Atomization free energy at 298.15 K (kcal/mol): -1443.476522952