Molecule SMILES: OC1C2CC2CC1=O
Rotational constants A, B, C (GHz): 3.08815, 2.31587, 1.58131
Dipole moment mu (Debye): 2.7294
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 816.4847
Zero-point vibrational energy (Hartree): 0.131285
Internal energy at 0 K (Hartree): -383.755229
Internal energy at 298.15 K (Hartree): -383.748343
Enthalpy at 298.15 K (Hartree): -383.747399
Free energy at 298.15 K (Hartree): -383.786216
Heat capacity at 298.15 K (cal/mol K): 26.896
Atomization energy at 0 K (kcal/mol): -1595.915401795
Atomization energy at 298.15 K (kcal/mol): -1605.814983779
Atomization enthalpy at 298.15 K (kcal/mol): -1614.705531291
Atomization free energy at 298.15 K (kcal/mol): -1488.347181506