Molecule SMILES: OC12C3OCC1C(=O)C23
Rotational constants A, B, C (GHz): 2.3641, 1.89736, 1.46332
Dipole moment mu (Debye): 3.9083
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 917.8718
Zero-point vibrational energy (Hartree): 0.112474
Internal energy at 0 K (Hartree): -457.737939
Internal energy at 298.15 K (Hartree): -457.730755
Enthalpy at 298.15 K (Hartree): -457.729811
Free energy at 298.15 K (Hartree): -457.769479
Heat capacity at 298.15 K (cal/mol K): 27.923
Atomization energy at 0 K (kcal/mol): -1544.8844873881
Atomization energy at 298.15 K (kcal/mol): -1553.708518946
Atomization enthalpy at 298.15 K (kcal/mol): -1562.005442944
Atomization free energy at 298.15 K (kcal/mol): -1441.651099271