Molecule SMILES: OCCC1C2OC1C2=O
Rotational constants A, B, C (GHz): 5.2092, 0.78179, 0.75799
Dipole moment mu (Debye): 3.0964
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1479.4452
Zero-point vibrational energy (Hartree): 0.134079
Internal energy at 0 K (Hartree): -458.888803
Internal energy at 298.15 K (Hartree): -458.88018
Enthalpy at 298.15 K (Hartree): -458.879236
Free energy at 298.15 K (Hartree): -458.922872
Heat capacity at 298.15 K (cal/mol K): 31.214
Atomization energy at 0 K (kcal/mol): -1639.2103852501
Atomization energy at 298.15 K (kcal/mol): -1648.908536845
Atomization enthalpy at 298.15 K (kcal/mol): -1658.391452853
Atomization free energy at 298.15 K (kcal/mol): -1524.1930056221