Molecule SMILES: OC1C2OCC2OC1=O
Rotational constants A, B, C (GHz): 2.69808, 1.77933, 1.29241
Dipole moment mu (Debye): 3.4523
Isotropic polarizability alpha (Bohr^3): 60.46
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 953.8325
Zero-point vibrational energy (Hartree): 0.113204
Internal energy at 0 K (Hartree): -494.909707
Internal energy at 298.15 K (Hartree): -494.902423
Enthalpy at 298.15 K (Hartree): -494.901479
Free energy at 298.15 K (Hartree): -494.94171
Heat capacity at 298.15 K (cal/mol K): 27.303
Atomization energy at 0 K (kcal/mol): -1515.9946005371
Atomization energy at 298.15 K (kcal/mol): -1524.755253686
Atomization enthalpy at 298.15 K (kcal/mol): -1533.052177684
Atomization free energy at 298.15 K (kcal/mol): -1412.795725415