Molecule SMILES: CCC1C2OCC12C=O
Rotational constants A, B, C (GHz): 3.03682, 1.08656, 0.92731
Dipole moment mu (Debye): 2.8095
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1318.7988
Zero-point vibrational energy (Hartree): 0.157812
Internal energy at 0 K (Hartree): -422.99684
Internal energy at 298.15 K (Hartree): -422.987876
Enthalpy at 298.15 K (Hartree): -422.986932
Free energy at 298.15 K (Hartree): -423.031015
Heat capacity at 298.15 K (cal/mol K): 32.688
Atomization energy at 0 K (kcal/mol): -1843.3378079321
Atomization energy at 298.15 K (kcal/mol): -1854.5997119551
Atomization enthalpy at 298.15 K (kcal/mol): -1865.2686199731
Atomization free energy at 298.15 K (kcal/mol): -1715.2720061581