Molecule SMILES: OC1CC2OC(C=O)C12
Rotational constants A, B, C (GHz): 2.27017, 1.88277, 1.35508
Dipole moment mu (Debye): 2.9567
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 976.1892
Zero-point vibrational energy (Hartree): 0.135091
Internal energy at 0 K (Hartree): -458.924332
Internal energy at 298.15 K (Hartree): -458.916344
Enthalpy at 298.15 K (Hartree): -458.9154
Free energy at 298.15 K (Hartree): -458.957553
Heat capacity at 298.15 K (cal/mol K): 29.862
Atomization energy at 0 K (kcal/mol): -1661.5051525111
Atomization energy at 298.15 K (kcal/mol): -1671.601772321
Atomization enthalpy at 298.15 K (kcal/mol): -1681.084688329
Atomization free energy at 298.15 K (kcal/mol): -1545.955645251