Molecule SMILES: CC1(O)CCC2C(O)C12
Rotational constants A, B, C (GHz): 2.37676, 1.58986, 1.34902
Dipole moment mu (Debye): 1.3577
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1069.7843
Zero-point vibrational energy (Hartree): 0.182401
Internal energy at 0 K (Hartree): -424.223942
Internal energy at 298.15 K (Hartree): -424.214986
Enthalpy at 298.15 K (Hartree): -424.214042
Free energy at 298.15 K (Hartree): -424.256742
Heat capacity at 298.15 K (cal/mol K): 35.601
Atomization energy at 0 K (kcal/mol): -1985.5037369361
Atomization energy at 298.15 K (kcal/mol): -1998.5477665191
Atomization enthalpy at 298.15 K (kcal/mol): -2010.402666547
Atomization free energy at 298.15 K (kcal/mol): -1843.204148515