Molecule SMILES: OC1C2CC3CC2(O)C13
Rotational constants A, B, C (GHz): 2.72923, 1.74248, 1.39404
Dipole moment mu (Debye): 0.6923
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 978.2525
Zero-point vibrational energy (Hartree): 0.161055
Internal energy at 0 K (Hartree): -422.990792
Internal energy at 298.15 K (Hartree): -422.983483
Enthalpy at 298.15 K (Hartree): -422.982538
Free energy at 298.15 K (Hartree): -423.021919
Heat capacity at 298.15 K (cal/mol K): 30.72
Atomization energy at 0 K (kcal/mol): -1839.5426335001
Atomization energy at 298.15 K (kcal/mol): -1851.843064918
Atomization enthalpy at 298.15 K (kcal/mol): -1862.511345427
Atomization free energy at 298.15 K (kcal/mol): -1709.5641842941