Molecule SMILES: O=CC1C2CC2OC1=O
Rotational constants A, B, C (GHz): 2.32636, 1.87047, 1.18025
Dipole moment mu (Debye): 3.2891
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1000.9135
Zero-point vibrational energy (Hartree): 0.112298
Internal energy at 0 K (Hartree): -457.794816
Internal energy at 298.15 K (Hartree): -457.787388
Enthalpy at 298.15 K (Hartree): -457.786443
Free energy at 298.15 K (Hartree): -457.82724
Heat capacity at 298.15 K (cal/mol K): 27.591
Atomization energy at 0 K (kcal/mol): -1580.5753167811
Atomization energy at 298.15 K (kcal/mol): -1589.2462361431
Atomization enthalpy at 298.15 K (kcal/mol): -1597.5425326321
Atomization free energy at 298.15 K (kcal/mol): -1477.89664662