Molecule SMILES: OC1C=CC2(O)CCC12
Rotational constants A, B, C (GHz): 2.70016, 1.53342, 1.24984
Dipole moment mu (Debye): 2.4655
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1058.4128
Zero-point vibrational energy (Hartree): 0.159371
Internal energy at 0 K (Hartree): -423.017866
Internal energy at 298.15 K (Hartree): -423.009515
Enthalpy at 298.15 K (Hartree): -423.00857
Free energy at 298.15 K (Hartree): -423.050388
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -1856.5318121661
Atomization energy at 298.15 K (kcal/mol): -1868.1783792061
Atomization enthalpy at 298.15 K (kcal/mol): -1878.846659715
Atomization free energy at 298.15 K (kcal/mol): -1727.4287380151