Molecule SMILES: CC1OC11CCC1C=O
Rotational constants A, B, C (GHz): 2.40249, 1.25983, 0.99332
Dipole moment mu (Debye): 3.5078
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1258.5723
Zero-point vibrational energy (Hartree): 0.156756
Internal energy at 0 K (Hartree): -423.010312
Internal energy at 298.15 K (Hartree): -423.001139
Enthalpy at 298.15 K (Hartree): -423.000195
Free energy at 298.15 K (Hartree): -423.045041
Heat capacity at 298.15 K (cal/mol K): 33.272
Atomization energy at 0 K (kcal/mol): -1851.7916091801
Atomization energy at 298.15 K (kcal/mol): -1862.9223638221
Atomization enthalpy at 298.15 K (kcal/mol): -1873.59127184
Atomization free energy at 298.15 K (kcal/mol): -1724.0734473921