Molecule SMILES: CC1C2OCC(C=O)C12
Rotational constants A, B, C (GHz): 2.40974, 1.58581, 1.30605
Dipole moment mu (Debye): 3.072
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1052.2656
Zero-point vibrational energy (Hartree): 0.158846
Internal energy at 0 K (Hartree): -423.018865
Internal energy at 298.15 K (Hartree): -423.010299
Enthalpy at 298.15 K (Hartree): -423.009355
Free energy at 298.15 K (Hartree): -423.052638
Heat capacity at 298.15 K (cal/mol K): 31.517
Atomization energy at 0 K (kcal/mol): -1857.1586936571
Atomization energy at 298.15 K (kcal/mol): -1868.670346262
Atomization enthalpy at 298.15 K (kcal/mol): -1879.33925428
Atomization free energy at 298.15 K (kcal/mol): -1728.840633265