Molecule SMILES: CC12COC(C1)C(O)C2
Rotational constants A, B, C (GHz): 2.57097, 1.60768, 1.28632
Dipole moment mu (Debye): 2.1929
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1071.6353
Zero-point vibrational energy (Hartree): 0.184035
Internal energy at 0 K (Hartree): -424.241756
Internal energy at 298.15 K (Hartree): -424.233593
Enthalpy at 298.15 K (Hartree): -424.232649
Free energy at 298.15 K (Hartree): -424.273865
Heat capacity at 298.15 K (cal/mol K): 33.034
Atomization energy at 0 K (kcal/mol): -1996.6821822621
Atomization energy at 298.15 K (kcal/mol): -2010.223826482
Atomization enthalpy at 298.15 K (kcal/mol): -2022.07872651
Atomization free energy at 298.15 K (kcal/mol): -1853.948985122