Molecule SMILES: CC(=O)C1CC2(O)CC12
Rotational constants A, B, C (GHz): 3.84016, 1.03858, 1.01254
Dipole moment mu (Debye): 1.4089
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1252.5295
Zero-point vibrational energy (Hartree): 0.157111
Internal energy at 0 K (Hartree): -423.013651
Internal energy at 298.15 K (Hartree): -423.004473
Enthalpy at 298.15 K (Hartree): -423.003529
Free energy at 298.15 K (Hartree): -423.047936
Heat capacity at 298.15 K (cal/mol K): 34.152
Atomization energy at 0 K (kcal/mol): -1853.8868617311
Atomization energy at 298.15 K (kcal/mol): -1865.0144788281
Atomization enthalpy at 298.15 K (kcal/mol): -1875.683386846
Atomization free energy at 298.15 K (kcal/mol): -1725.890085947