Molecule SMILES: O=CC1CC2(CCO2)C1
Rotational constants A, B, C (GHz): 5.50128, 0.82161, 0.8136
Dipole moment mu (Debye): 3.0604
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1436.3246
Zero-point vibrational energy (Hartree): 0.1583
Internal energy at 0 K (Hartree): -423.009114
Internal energy at 298.15 K (Hartree): -423.000558
Enthalpy at 298.15 K (Hartree): -422.999613
Free energy at 298.15 K (Hartree): -423.043361
Heat capacity at 298.15 K (cal/mol K): 31.424
Atomization energy at 0 K (kcal/mol): -1851.0398533981
Atomization energy at 298.15 K (kcal/mol): -1862.5577810931
Atomization enthalpy at 298.15 K (kcal/mol): -1873.226061602
Atomization free energy at 298.15 K (kcal/mol): -1723.0192322721