Molecule SMILES: OCCC1C2OC(=O)C12
Rotational constants A, B, C (GHz): 3.46088, 0.91227, 0.84421
Dipole moment mu (Debye): 3.2185
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1377.8306
Zero-point vibrational energy (Hartree): 0.135231
Internal energy at 0 K (Hartree): -458.948764
Internal energy at 298.15 K (Hartree): -458.940277
Enthalpy at 298.15 K (Hartree): -458.939333
Free energy at 298.15 K (Hartree): -458.982929
Heat capacity at 298.15 K (cal/mol K): 30.886
Atomization energy at 0 K (kcal/mol): -1676.8364523991
Atomization energy at 298.15 K (kcal/mol): -1686.6199452181
Atomization enthalpy at 298.15 K (kcal/mol): -1696.102861226
Atomization free energy at 298.15 K (kcal/mol): -1561.8793136351