Molecule SMILES: CC1(CC1)C(C=O)C=O
Rotational constants A, B, C (GHz): 2.04531, 1.37027, 1.05771
Dipole moment mu (Debye): 3.84
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1223.0413
Zero-point vibrational energy (Hartree): 0.155451
Internal energy at 0 K (Hartree): -423.025035
Internal energy at 298.15 K (Hartree): -423.015169
Enthalpy at 298.15 K (Hartree): -423.014225
Free energy at 298.15 K (Hartree): -423.060861
Heat capacity at 298.15 K (cal/mol K): 34.975
Atomization energy at 0 K (kcal/mol): -1861.0304241871
Atomization energy at 298.15 K (kcal/mol): -1871.7263150921
Atomization enthalpy at 298.15 K (kcal/mol): -1882.3952231101
Atomization free energy at 298.15 K (kcal/mol): -1734.0006397721