Molecule SMILES: CC1(OCC1=O)C1CC1
Rotational constants A, B, C (GHz): 2.24281, 1.50921, 1.37512
Dipole moment mu (Debye): 1.0062
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1078.7588
Zero-point vibrational energy (Hartree): 0.157001
Internal energy at 0 K (Hartree): -423.01298
Internal energy at 298.15 K (Hartree): -423.003942
Enthalpy at 298.15 K (Hartree): -423.002997
Free energy at 298.15 K (Hartree): -423.046897
Heat capacity at 298.15 K (cal/mol K): 33.471
Atomization energy at 0 K (kcal/mol): -1853.4658031921
Atomization energy at 298.15 K (kcal/mol): -1864.6812715491
Atomization enthalpy at 298.15 K (kcal/mol): -1875.349552058
Atomization free energy at 298.15 K (kcal/mol): -1725.238104096