Molecule SMILES: OC1C2CC(C2)OC1=O
Rotational constants A, B, C (GHz): 2.63373, 1.83303, 1.34266
Dipole moment mu (Debye): 3.5036
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 961.0699
Zero-point vibrational energy (Hartree): 0.13778
Internal energy at 0 K (Hartree): -458.986609
Internal energy at 298.15 K (Hartree): -458.97947
Enthalpy at 298.15 K (Hartree): -458.978526
Free energy at 298.15 K (Hartree): -459.018143
Heat capacity at 298.15 K (cal/mol K): 28.558
Atomization energy at 0 K (kcal/mol): -1700.5845305041
Atomization energy at 298.15 K (kcal/mol): -1711.213905455
Atomization enthalpy at 298.15 K (kcal/mol): -1720.696821463
Atomization free energy at 298.15 K (kcal/mol): -1583.9764155611