Molecule SMILES: CC1(C=O)C2CC2C1O
Rotational constants A, B, C (GHz): 2.26819, 1.45858, 1.38689
Dipole moment mu (Debye): 1.5568
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1070.937
Zero-point vibrational energy (Hartree): 0.157263
Internal energy at 0 K (Hartree): -423.003373
Internal energy at 298.15 K (Hartree): -422.994238
Enthalpy at 298.15 K (Hartree): -422.993294
Free energy at 298.15 K (Hartree): -423.037248
Heat capacity at 298.15 K (cal/mol K): 34.053
Atomization energy at 0 K (kcal/mol): -1847.4373242291
Atomization energy at 298.15 K (kcal/mol): -1858.591924213
Atomization enthalpy at 298.15 K (kcal/mol): -1869.260832231
Atomization free energy at 298.15 K (kcal/mol): -1719.183269755