Molecule SMILES: C1C2CC3CC2C1O3
Rotational constants A, B, C (GHz): 3.32021, 2.68557, 2.4823
Dipole moment mu (Debye): 1.5328
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 696.1598
Zero-point vibrational energy (Hartree): 0.15834
Internal energy at 0 K (Hartree): -347.809538
Internal energy at 298.15 K (Hartree): -347.804157
Enthalpy at 298.15 K (Hartree): -347.803212
Free energy at 298.15 K (Hartree): -347.838563
Heat capacity at 298.15 K (cal/mol K): 23.782
Atomization energy at 0 K (kcal/mol): -1766.328020925
Atomization energy at 298.15 K (kcal/mol): -1778.949736951
Atomization enthalpy at 298.15 K (kcal/mol): -1789.025648964
Atomization free energy at 298.15 K (kcal/mol): -1644.4136898781