Molecule SMILES: O=C1OCCC2CCC12
Rotational constants A, B, C (GHz): 2.27461, 1.92869, 1.18029
Dipole moment mu (Debye): 4.3834
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1058.6611
Zero-point vibrational energy (Hartree): 0.161799
Internal energy at 0 K (Hartree): -423.061823
Internal energy at 298.15 K (Hartree): -423.054283
Enthalpy at 298.15 K (Hartree): -423.053339
Free energy at 298.15 K (Hartree): -423.094223
Heat capacity at 298.15 K (cal/mol K): 29.426
Atomization energy at 0 K (kcal/mol): -1884.1152252791
Atomization energy at 298.15 K (kcal/mol): -1896.270702118
Atomization enthalpy at 298.15 K (kcal/mol): -1906.939610136
Atomization free energy at 298.15 K (kcal/mol): -1754.93559503