Molecule SMILES: COC1CC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.57425, 1.32738, 0.97843
Dipole moment mu (Debye): 3.0824
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1242.4116
Zero-point vibrational energy (Hartree): 0.157195
Internal energy at 0 K (Hartree): -423.011897
Internal energy at 298.15 K (Hartree): -423.002777
Enthalpy at 298.15 K (Hartree): -423.001833
Free energy at 298.15 K (Hartree): -423.046205
Heat capacity at 298.15 K (cal/mol K): 33.358
Atomization energy at 0 K (kcal/mol): -1852.786210945
Atomization energy at 298.15 K (kcal/mol): -1863.950223564
Atomization enthalpy at 298.15 K (kcal/mol): -1874.619131582
Atomization free energy at 298.15 K (kcal/mol): -1724.8038678681