Molecule SMILES: OCC1CC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.58247, 1.25698, 0.92975
Dipole moment mu (Debye): 4.1817
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1234.2438
Zero-point vibrational energy (Hartree): 0.133596
Internal energy at 0 K (Hartree): -458.933349
Internal energy at 298.15 K (Hartree): -458.924474
Enthalpy at 298.15 K (Hartree): -458.92353
Free energy at 298.15 K (Hartree): -458.967514
Heat capacity at 298.15 K (cal/mol K): 32.074
Atomization energy at 0 K (kcal/mol): -1667.1634011641
Atomization energy at 298.15 K (kcal/mol): -1676.703420491
Atomization enthalpy at 298.15 K (kcal/mol): -1686.186336499
Atomization free energy at 298.15 K (kcal/mol): -1552.2062624