Molecule SMILES: CCC1OC11CCC1=O
Rotational constants A, B, C (GHz): 3.49023, 0.99504, 0.87476
Dipole moment mu (Debye): 3.4843
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1388.9181
Zero-point vibrational energy (Hartree): 0.156936
Internal energy at 0 K (Hartree): -423.020078
Internal energy at 298.15 K (Hartree): -423.010882
Enthalpy at 298.15 K (Hartree): -423.009938
Free energy at 298.15 K (Hartree): -423.054719
Heat capacity at 298.15 K (cal/mol K): 33.431
Atomization energy at 0 K (kcal/mol): -1857.9198620741
Atomization energy at 298.15 K (kcal/mol): -1869.036184009
Atomization enthalpy at 298.15 K (kcal/mol): -1879.705092027
Atomization free energy at 298.15 K (kcal/mol): -1730.146479494