Molecule SMILES: CCC1CC2C(O)C12
Rotational constants A, B, C (GHz): 3.53298, 1.51447, 1.334
Dipole moment mu (Debye): 1.4518
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1026.3425
Zero-point vibrational energy (Hartree): 0.177149
Internal energy at 0 K (Hartree): -348.97342
Internal energy at 298.15 K (Hartree): -348.965164
Enthalpy at 298.15 K (Hartree): -348.96422
Free energy at 298.15 K (Hartree): -349.00584
Heat capacity at 298.15 K (cal/mol K): 31.635
Atomization energy at 0 K (kcal/mol): -1868.822830949
Atomization energy at 298.15 K (kcal/mol): -1881.4175640881
Atomization enthalpy at 298.15 K (kcal/mol): -1892.68009562
Atomization free energy at 298.15 K (kcal/mol): -1735.667931185