Molecule SMILES: O=C1CC2CCC1O2
Rotational constants A, B, C (GHz): 3.57042, 2.15186, 1.90761
Dipole moment mu (Debye): 2.6342
Isotropic polarizability alpha (Bohr^3): 62.81
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 760.6319
Zero-point vibrational energy (Hartree): 0.133028
Internal energy at 0 K (Hartree): -383.772271
Internal energy at 298.15 K (Hartree): -383.766128
Enthalpy at 298.15 K (Hartree): -383.765184
Free energy at 298.15 K (Hartree): -383.802514
Heat capacity at 298.15 K (cal/mol K): 24.527
Atomization energy at 0 K (kcal/mol): -1606.609410173
Atomization energy at 298.15 K (kcal/mol): -1616.975231344
Atomization enthalpy at 298.15 K (kcal/mol): -1625.865778856
Atomization free energy at 298.15 K (kcal/mol): -1498.574323188