Molecule SMILES: CCC(O)C(C)C1CC1
Rotational constants A, B, C (GHz): 2.95516, 0.92838, 0.75529
Dipole moment mu (Debye): 1.3032
Isotropic polarizability alpha (Bohr^3): 89.26
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1616.5287
Zero-point vibrational energy (Hartree): 0.226721
Internal energy at 0 K (Hartree): -389.483958
Internal energy at 298.15 K (Hartree): -389.472794
Enthalpy at 298.15 K (Hartree): -389.47185
Free energy at 298.15 K (Hartree): -389.520903
Heat capacity at 298.15 K (cal/mol K): 41.136
Atomization energy at 0 K (kcal/mol): -2284.656730015
Atomization energy at 298.15 K (kcal/mol): -2299.8700582111
Atomization enthalpy at 298.15 K (kcal/mol): -2314.096942259
Atomization free energy at 298.15 K (kcal/mol): -2118.472266527