Molecule SMILES: O=C1CC2COC2C1
Rotational constants A, B, C (GHz): 3.9694, 1.83845, 1.585
Dipole moment mu (Debye): 3.2374
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 833.1911
Zero-point vibrational energy (Hartree): 0.131564
Internal energy at 0 K (Hartree): -383.753738
Internal energy at 298.15 K (Hartree): -383.747084
Enthalpy at 298.15 K (Hartree): -383.74614
Free energy at 298.15 K (Hartree): -383.78507
Heat capacity at 298.15 K (cal/mol K): 25.261
Atomization energy at 0 K (kcal/mol): -1594.9797858761
Atomization energy at 298.15 K (kcal/mol): -1605.024949948
Atomization enthalpy at 298.15 K (kcal/mol): -1613.91549746
Atomization free energy at 298.15 K (kcal/mol): -1487.6280561921