Molecule SMILES: COC1CC11COC1=O
Rotational constants A, B, C (GHz): 2.84511, 1.15018, 1.07116
Dipole moment mu (Debye): 3.6528
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1196.7488
Zero-point vibrational energy (Hartree): 0.13483
Internal energy at 0 K (Hartree): -458.955804
Internal energy at 298.15 K (Hartree): -458.947196
Enthalpy at 298.15 K (Hartree): -458.946252
Free energy at 298.15 K (Hartree): -458.989557
Heat capacity at 298.15 K (cal/mol K): 30.887
Atomization energy at 0 K (kcal/mol): -1681.2541157591
Atomization energy at 298.15 K (kcal/mol): -1690.961679989
Atomization enthalpy at 298.15 K (kcal/mol): -1700.444595997
Atomization free energy at 298.15 K (kcal/mol): -1566.0384432871