Molecule SMILES: OC12C3OC1C(C=O)C23
Rotational constants A, B, C (GHz): 2.76505, 1.64545, 1.31846
Dipole moment mu (Debye): 2.0667
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 961.1658
Zero-point vibrational energy (Hartree): 0.111011
Internal energy at 0 K (Hartree): -457.68378
Internal energy at 298.15 K (Hartree): -457.676327
Enthalpy at 298.15 K (Hartree): -457.675383
Free energy at 298.15 K (Hartree): -457.715925
Heat capacity at 298.15 K (cal/mol K): 28.325
Atomization energy at 0 K (kcal/mol): -1510.8992274571
Atomization energy at 298.15 K (kcal/mol): -1519.554459094
Atomization enthalpy at 298.15 K (kcal/mol): -1527.851383092
Atomization free energy at 298.15 K (kcal/mol): -1408.045482285