Molecule SMILES: OC1C2C3CC2(O)C13O
Rotational constants A, B, C (GHz): 2.47485, 1.55463, 1.47755
Dipole moment mu (Debye): 1.8528
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 984.3
Zero-point vibrational energy (Hartree): 0.134485
Internal energy at 0 K (Hartree): -458.880796
Internal energy at 298.15 K (Hartree): -458.872565
Enthalpy at 298.15 K (Hartree): -458.871621
Free energy at 298.15 K (Hartree): -458.912948
Heat capacity at 298.15 K (cal/mol K): 32.362
Atomization energy at 0 K (kcal/mol): -1634.1859206871
Atomization energy at 298.15 K (kcal/mol): -1644.13005581
Atomization enthalpy at 298.15 K (kcal/mol): -1653.612971818
Atomization free energy at 298.15 K (kcal/mol): -1517.965606306