Molecule SMILES: CC1(C2(O1)CC(=O)C2)C
Rotational constants A, B, C (GHz): 3.48929, 1.05927, 0.95681
Dipole moment mu (Debye): 2.693
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1286.7448
Zero-point vibrational energy (Hartree): 0.15504
Internal energy at 0 K (Hartree): -423.027749
Internal energy at 298.15 K (Hartree): -423.018392
Enthalpy at 298.15 K (Hartree): -423.017448
Free energy at 298.15 K (Hartree): -423.061948
Heat capacity at 298.15 K (cal/mol K): 35.079
Atomization energy at 0 K (kcal/mol): -1862.733483613
Atomization energy at 298.15 K (kcal/mol): -1873.748776599
Atomization enthalpy at 298.15 K (kcal/mol): -1884.417684617
Atomization free energy at 298.15 K (kcal/mol): -1734.682742055