Molecule SMILES: O=CC1CC11CCCO1
Rotational constants A, B, C (GHz): 3.1713, 1.06283, 0.99492
Dipole moment mu (Debye): 3.6243
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1269.5099
Zero-point vibrational energy (Hartree): 0.158992
Internal energy at 0 K (Hartree): -423.030352
Internal energy at 298.15 K (Hartree): -423.021886
Enthalpy at 298.15 K (Hartree): -423.020942
Free energy at 298.15 K (Hartree): -423.064803
Heat capacity at 298.15 K (cal/mol K): 31.488
Atomization energy at 0 K (kcal/mol): -1864.3668895401
Atomization energy at 298.15 K (kcal/mol): -1875.941293045
Atomization enthalpy at 298.15 K (kcal/mol): -1886.610201063
Atomization free energy at 298.15 K (kcal/mol): -1736.4742802501