Molecule SMILES: CC1C(O)C11CCC1=O
Rotational constants A, B, C (GHz): 2.5116, 1.22549, 1.18123
Dipole moment mu (Debye): 2.9702
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1183.0174
Zero-point vibrational energy (Hartree): 0.157237
Internal energy at 0 K (Hartree): -423.021782
Internal energy at 298.15 K (Hartree): -423.012447
Enthalpy at 298.15 K (Hartree): -423.011502
Free energy at 298.15 K (Hartree): -423.056001
Heat capacity at 298.15 K (cal/mol K): 34.316
Atomization energy at 0 K (kcal/mol): -1858.98913741
Atomization energy at 298.15 K (kcal/mol): -1870.018235594
Atomization enthalpy at 298.15 K (kcal/mol): -1880.686516103
Atomization free energy at 298.15 K (kcal/mol): -1730.950946032