Molecule SMILES: CC1C2CCC(O2)C1=O
Rotational constants A, B, C (GHz): 2.34598, 1.83433, 1.44541
Dipole moment mu (Debye): 2.4948
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 991.6718
Zero-point vibrational energy (Hartree): 0.161141
Internal energy at 0 K (Hartree): -423.062278
Internal energy at 298.15 K (Hartree): -423.054631
Enthalpy at 298.15 K (Hartree): -423.053687
Free energy at 298.15 K (Hartree): -423.094331
Heat capacity at 298.15 K (cal/mol K): 30.123
Atomization energy at 0 K (kcal/mol): -1884.4007418741
Atomization energy at 298.15 K (kcal/mol): -1896.4890752501
Atomization enthalpy at 298.15 K (kcal/mol): -1907.1579832681
Atomization free energy at 298.15 K (kcal/mol): -1755.0033660021