Molecule SMILES: OC1C2CC(O)C12
Rotational constants A, B, C (GHz): 3.80334, 2.97055, 2.31336
Dipole moment mu (Debye): 2.9688
Isotropic polarizability alpha (Bohr^3): 55.97
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 630.3704
Zero-point vibrational energy (Hartree): 0.126008
Internal energy at 0 K (Hartree): -345.616264
Internal energy at 298.15 K (Hartree): -345.609982
Enthalpy at 298.15 K (Hartree): -345.609038
Free energy at 298.15 K (Hartree): -345.645962
Heat capacity at 298.15 K (cal/mol K): 24.79
Atomization energy at 0 K (kcal/mol): -1412.561664558
Atomization energy at 298.15 K (kcal/mol): -1421.9510817251
Atomization enthalpy at 298.15 K (kcal/mol): -1430.249260741
Atomization free energy at 298.15 K (kcal/mol): -1313.311703573