Molecule SMILES: OC1C2C3CC3(O)C12O
Rotational constants A, B, C (GHz): 2.15295, 1.74378, 1.54037
Dipole moment mu (Debye): 1.9107
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 967.0949
Zero-point vibrational energy (Hartree): 0.134102
Internal energy at 0 K (Hartree): -458.896813
Internal energy at 298.15 K (Hartree): -458.888142
Enthalpy at 298.15 K (Hartree): -458.887198
Free energy at 298.15 K (Hartree): -458.92963
Heat capacity at 298.15 K (cal/mol K): 33.241
Atomization energy at 0 K (kcal/mol): -1644.2367323401
Atomization energy at 298.15 K (kcal/mol): -1653.904763503
Atomization enthalpy at 298.15 K (kcal/mol): -1663.387679511
Atomization free energy at 298.15 K (kcal/mol): -1528.4337114441