Molecule SMILES: CCC1CC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.55914, 1.24137, 0.92035
Dipole moment mu (Debye): 3.5662
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1299.8103
Zero-point vibrational energy (Hartree): 0.157101
Internal energy at 0 K (Hartree): -423.013532
Internal energy at 298.15 K (Hartree): -423.00445
Enthalpy at 298.15 K (Hartree): -423.003506
Free energy at 298.15 K (Hartree): -423.047768
Heat capacity at 298.15 K (cal/mol K): 33.351
Atomization energy at 0 K (kcal/mol): -1853.8121881601
Atomization energy at 298.15 K (kcal/mol): -1865.0000461211
Atomization enthalpy at 298.15 K (kcal/mol): -1875.6689541391
Atomization free energy at 298.15 K (kcal/mol): -1725.7846644351