Molecule SMILES: CC(=O)C1(O)CC2CC12
Rotational constants A, B, C (GHz): 2.63969, 1.49439, 1.24615
Dipole moment mu (Debye): 2.9317
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1086.0804
Zero-point vibrational energy (Hartree): 0.157184
Internal energy at 0 K (Hartree): -423.013346
Internal energy at 298.15 K (Hartree): -423.004428
Enthalpy at 298.15 K (Hartree): -423.003484
Free energy at 298.15 K (Hartree): -423.046934
Heat capacity at 298.15 K (cal/mol K): 34.097
Atomization energy at 0 K (kcal/mol): -1853.6954714861
Atomization energy at 298.15 K (kcal/mol): -1864.9862409231
Atomization enthalpy at 298.15 K (kcal/mol): -1875.655148941
Atomization free energy at 298.15 K (kcal/mol): -1725.261321929