Molecule SMILES: CC(=O)C1CC2C(O)C12
Rotational constants A, B, C (GHz): 2.90238, 1.39465, 1.13395
Dipole moment mu (Debye): 3.7558
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1131.227
Zero-point vibrational energy (Hartree): 0.158569
Internal energy at 0 K (Hartree): -423.014996
Internal energy at 298.15 K (Hartree): -423.006396
Enthalpy at 298.15 K (Hartree): -423.005452
Free energy at 298.15 K (Hartree): -423.048607
Heat capacity at 298.15 K (cal/mol K): 32.625
Atomization energy at 0 K (kcal/mol): -1854.7308613361
Atomization energy at 298.15 K (kcal/mol): -1866.221178635
Atomization enthalpy at 298.15 K (kcal/mol): -1876.890086653
Atomization free energy at 298.15 K (kcal/mol): -1726.311144486