Molecule SMILES: COC1C2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.83311, 1.52102, 1.20643
Dipole moment mu (Debye): 2.2834
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1085.7916
Zero-point vibrational energy (Hartree): 0.160174
Internal energy at 0 K (Hartree): -423.019309
Internal energy at 298.15 K (Hartree): -423.011304
Enthalpy at 298.15 K (Hartree): -423.01036
Free energy at 298.15 K (Hartree): -423.051931
Heat capacity at 298.15 K (cal/mol K): 30.668
Atomization energy at 0 K (kcal/mol): -1857.4373076531
Atomization energy at 298.15 K (kcal/mol): -1869.3009928071
Atomization enthalpy at 298.15 K (kcal/mol): -1879.969900825
Atomization free energy at 298.15 K (kcal/mol): -1728.3969844021