Molecule SMILES: COC12CC1OCC2=O
Rotational constants A, B, C (GHz): 2.69268, 1.61792, 1.15998
Dipole moment mu (Debye): 2.0251
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1061.3418
Zero-point vibrational energy (Hartree): 0.134432
Internal energy at 0 K (Hartree): -458.945474
Internal energy at 298.15 K (Hartree): -458.93709
Enthalpy at 298.15 K (Hartree): -458.936146
Free energy at 298.15 K (Hartree): -458.97854
Heat capacity at 298.15 K (cal/mol K): 30.961
Atomization energy at 0 K (kcal/mol): -1674.7719477891
Atomization energy at 298.15 K (kcal/mol): -1684.6200740351
Atomization enthalpy at 298.15 K (kcal/mol): -1694.1029900431
Atomization free energy at 298.15 K (kcal/mol): -1559.125176634