Molecule SMILES: CC1(CC1(C=O)C=O)C
Rotational constants A, B, C (GHz): 2.10179, 1.6075, 1.07186
Dipole moment mu (Debye): 1.485
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1161.8906
Zero-point vibrational energy (Hartree): 0.155746
Internal energy at 0 K (Hartree): -423.045939
Internal energy at 298.15 K (Hartree): -423.036312
Enthalpy at 298.15 K (Hartree): -423.035368
Free energy at 298.15 K (Hartree): -423.07971
Heat capacity at 298.15 K (cal/mol K): 35.679
Atomization energy at 0 K (kcal/mol): -1874.147872323
Atomization energy at 298.15 K (kcal/mol): -1884.9937378791
Atomization enthalpy at 298.15 K (kcal/mol): -1895.662645897
Atomization free energy at 298.15 K (kcal/mol): -1745.8285569131