Molecule SMILES: CC1CC2CC1(O)C2=O
Rotational constants A, B, C (GHz): 2.45565, 1.68949, 1.31398
Dipole moment mu (Debye): 2.0828
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1036.7797
Zero-point vibrational energy (Hartree): 0.159345
Internal energy at 0 K (Hartree): -423.035656
Internal energy at 298.15 K (Hartree): -423.027264
Enthalpy at 298.15 K (Hartree): -423.026319
Free energy at 298.15 K (Hartree): -423.068178
Heat capacity at 298.15 K (cal/mol K): 32.668
Atomization energy at 0 K (kcal/mol): -1867.6951972761
Atomization energy at 298.15 K (kcal/mol): -1879.3160364471
Atomization enthalpy at 298.15 K (kcal/mol): -1889.984316956
Atomization free energy at 298.15 K (kcal/mol): -1738.5921231251