Molecule SMILES: CCC1OC11CC(=O)C1
Rotational constants A, B, C (GHz): 4.85817, 0.82645, 0.77659
Dipole moment mu (Debye): 2.5245
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1503.926
Zero-point vibrational energy (Hartree): 0.156194
Internal energy at 0 K (Hartree): -423.020332
Internal energy at 298.15 K (Hartree): -423.011184
Enthalpy at 298.15 K (Hartree): -423.01024
Free energy at 298.15 K (Hartree): -423.054962
Heat capacity at 298.15 K (cal/mol K): 33.799
Atomization energy at 0 K (kcal/mol): -1858.0792493601
Atomization energy at 298.15 K (kcal/mol): -1869.225691727
Atomization enthalpy at 298.15 K (kcal/mol): -1879.894599745
Atomization free energy at 298.15 K (kcal/mol): -1730.298964181