Molecule SMILES: CC12OCC1C1C(O)C21
Rotational constants A, B, C (GHz): 2.69097, 1.68805, 1.44694
Dipole moment mu (Debye): 2.9536
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 992.882
Zero-point vibrational energy (Hartree): 0.158769
Internal energy at 0 K (Hartree): -422.955652
Internal energy at 298.15 K (Hartree): -422.947678
Enthalpy at 298.15 K (Hartree): -422.946734
Free energy at 298.15 K (Hartree): -422.987515
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -1817.4919672401
Atomization energy at 298.15 K (kcal/mol): -1829.375105173
Atomization enthalpy at 298.15 K (kcal/mol): -1840.044013191
Atomization free energy at 298.15 K (kcal/mol): -1687.975364658