Molecule SMILES: OCC1C2CC(=O)CC12
Rotational constants A, B, C (GHz): 2.46886, 1.36772, 1.17228
Dipole moment mu (Debye): 2.2434
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1130.6381
Zero-point vibrational energy (Hartree): 0.159553
Internal energy at 0 K (Hartree): -423.037806
Internal energy at 298.15 K (Hartree): -423.029364
Enthalpy at 298.15 K (Hartree): -423.02842
Free energy at 298.15 K (Hartree): -423.071394
Heat capacity at 298.15 K (cal/mol K): 32.034
Atomization energy at 0 K (kcal/mol): -1869.0443416261
Atomization energy at 298.15 K (kcal/mol): -1880.633805347
Atomization enthalpy at 298.15 K (kcal/mol): -1891.302713365
Atomization free energy at 298.15 K (kcal/mol): -1740.610192069