Molecule SMILES: CC1C(O)C2OCC12O
Rotational constants A, B, C (GHz): 2.20917, 1.72726, 1.33555
Dipole moment mu (Debye): 2.323
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1036.3038
Zero-point vibrational energy (Hartree): 0.158478
Internal energy at 0 K (Hartree): -460.12372
Internal energy at 298.15 K (Hartree): -460.115142
Enthalpy at 298.15 K (Hartree): -460.114198
Free energy at 298.15 K (Hartree): -460.15672
Heat capacity at 298.15 K (cal/mol K): 33.305
Atomization energy at 0 K (kcal/mol): -1786.2802970891
Atomization energy at 298.15 K (kcal/mol): -1797.7837920771
Atomization enthalpy at 298.15 K (kcal/mol): -1808.452700095
Atomization free energy at 298.15 K (kcal/mol): -1657.221148568