Molecule SMILES: OC1C2CC3(O)CC3C12
Rotational constants A, B, C (GHz): 3.15915, 1.39709, 1.29608
Dipole moment mu (Debye): 1.8344
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1045.913
Zero-point vibrational energy (Hartree): 0.159793
Internal energy at 0 K (Hartree): -422.989976
Internal energy at 298.15 K (Hartree): -422.981989
Enthalpy at 298.15 K (Hartree): -422.981045
Free energy at 298.15 K (Hartree): -423.021905
Heat capacity at 298.15 K (cal/mol K): 32.431
Atomization energy at 0 K (kcal/mol): -1839.0305861561
Atomization energy at 298.15 K (kcal/mol): -1850.905566472
Atomization enthalpy at 298.15 K (kcal/mol): -1861.57447449
Atomization free energy at 298.15 K (kcal/mol): -1709.555399168