Molecule SMILES: O=CCC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 5.7442, 0.70788, 0.68134
Dipole moment mu (Debye): 1.6738
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1625.1508
Zero-point vibrational energy (Hartree): 0.157272
Internal energy at 0 K (Hartree): -423.00138
Internal energy at 298.15 K (Hartree): -422.99246
Enthalpy at 298.15 K (Hartree): -422.991516
Free energy at 298.15 K (Hartree): -423.036308
Heat capacity at 298.15 K (cal/mol K): 32.413
Atomization energy at 0 K (kcal/mol): -1846.1866987921
Atomization energy at 298.15 K (kcal/mol): -1857.4762132111
Atomization enthalpy at 298.15 K (kcal/mol): -1868.145121229
Atomization free energy at 298.15 K (kcal/mol): -1718.5934112951