Molecule SMILES: O=COC1CCC2CC12
Rotational constants A, B, C (GHz): 4.06302, 0.96074, 0.85785
Dipole moment mu (Debye): 4.3325
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1358.1154
Zero-point vibrational energy (Hartree): 0.160395
Internal energy at 0 K (Hartree): -423.052474
Internal energy at 298.15 K (Hartree): -423.044309
Enthalpy at 298.15 K (Hartree): -423.043365
Free energy at 298.15 K (Hartree): -423.086364
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1878.2486436381
Atomization energy at 298.15 K (kcal/mol): -1890.011927352
Atomization enthalpy at 298.15 K (kcal/mol): -1900.68083537
Atomization free energy at 298.15 K (kcal/mol): -1750.004001799