Molecule SMILES: O=C1OC2CCCC1O2
Rotational constants A, B, C (GHz): 2.60246, 1.811, 1.59749
Dipole moment mu (Debye): 3.5112
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 913.4208
Zero-point vibrational energy (Hartree): 0.139276
Internal energy at 0 K (Hartree): -459.022708
Internal energy at 298.15 K (Hartree): -459.016027
Enthalpy at 298.15 K (Hartree): -459.015083
Free energy at 298.15 K (Hartree): -459.053674
Heat capacity at 298.15 K (cal/mol K): 26.914
Atomization energy at 0 K (kcal/mol): -1723.2369778951
Atomization energy at 298.15 K (kcal/mol): -1734.1537519681
Atomization enthalpy at 298.15 K (kcal/mol): -1743.636667976
Atomization free energy at 298.15 K (kcal/mol): -1606.2724378401