Molecule SMILES: OC1C2C3OC1C(=O)C23
Rotational constants A, B, C (GHz): 3.0689, 1.67958, 1.51213
Dipole moment mu (Debye): 2.7755
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 890.7487
Zero-point vibrational energy (Hartree): 0.114358
Internal energy at 0 K (Hartree): -457.762568
Internal energy at 298.15 K (Hartree): -457.756078
Enthalpy at 298.15 K (Hartree): -457.755133
Free energy at 298.15 K (Hartree): -457.793333
Heat capacity at 298.15 K (cal/mol K): 26.344
Atomization energy at 0 K (kcal/mol): -1560.3394065491
Atomization energy at 298.15 K (kcal/mol): -1569.598929353
Atomization enthalpy at 298.15 K (kcal/mol): -1577.895225842
Atomization free energy at 298.15 K (kcal/mol): -1456.619698957