Molecule SMILES: CC1CC2C(O1)C2C=O
Rotational constants A, B, C (GHz): 3.33011, 1.08292, 1.03528
Dipole moment mu (Debye): 3.809
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1243.2413
Zero-point vibrational energy (Hartree): 0.158916
Internal energy at 0 K (Hartree): -423.027561
Internal energy at 298.15 K (Hartree): -423.019033
Enthalpy at 298.15 K (Hartree): -423.018089
Free energy at 298.15 K (Hartree): -423.061249
Heat capacity at 298.15 K (cal/mol K): 31.752
Atomization energy at 0 K (kcal/mol): -1862.6155119211
Atomization energy at 298.15 K (kcal/mol): -1874.151009868
Atomization enthalpy at 298.15 K (kcal/mol): -1884.819917886
Atomization free energy at 298.15 K (kcal/mol): -1734.244113264