Molecule SMILES: OC1CC2C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.44946, 1.93382, 1.43535
Dipole moment mu (Debye): 2.052
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 961.9811
Zero-point vibrational energy (Hartree): 0.160472
Internal energy at 0 K (Hartree): -423.002202
Internal energy at 298.15 K (Hartree): -422.994571
Enthalpy at 298.15 K (Hartree): -422.993627
Free energy at 298.15 K (Hartree): -423.033699
Heat capacity at 298.15 K (cal/mol K): 31.531
Atomization energy at 0 K (kcal/mol): -1846.7025111901
Atomization energy at 298.15 K (kcal/mol): -1858.8008847101
Atomization enthalpy at 298.15 K (kcal/mol): -1869.469792728
Atomization free energy at 298.15 K (kcal/mol): -1716.956240314