Molecule SMILES: CC1C2CCC1(O2)C=O
Rotational constants A, B, C (GHz): 2.47281, 1.53473, 1.32385
Dipole moment mu (Debye): 2.6599
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1058.1801
Zero-point vibrational energy (Hartree): 0.158795
Internal energy at 0 K (Hartree): -423.018819
Internal energy at 298.15 K (Hartree): -423.010459
Enthalpy at 298.15 K (Hartree): -423.009515
Free energy at 298.15 K (Hartree): -423.052119
Heat capacity at 298.15 K (cal/mol K): 31.622
Atomization energy at 0 K (kcal/mol): -1857.1298282431
Atomization energy at 298.15 K (kcal/mol): -1868.7707477021
Atomization enthalpy at 298.15 K (kcal/mol): -1879.4396557201
Atomization free energy at 298.15 K (kcal/mol): -1728.5149560941