Molecule SMILES: C1CC=C2C3OC3C2O1
Rotational constants A, B, C (GHz): 3.33208, 1.61126, 1.29841
Dipole moment mu (Debye): 1.9609
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 983.188
Zero-point vibrational energy (Hartree): 0.137097
Internal energy at 0 K (Hartree): -421.766438
Internal energy at 298.15 K (Hartree): -421.759477
Enthalpy at 298.15 K (Hartree): -421.758533
Free energy at 298.15 K (Hartree): -421.79785
Heat capacity at 298.15 K (cal/mol K): 27.644
Atomization energy at 0 K (kcal/mol): -1699.1010992281
Atomization energy at 298.15 K (kcal/mol): -1709.8427982901
Atomization enthalpy at 298.15 K (kcal/mol): -1719.325714298
Atomization free energy at 298.15 K (kcal/mol): -1582.672451859