Molecule SMILES: O=CC1CCC2(CO2)C1
Rotational constants A, B, C (GHz): 4.09764, 0.94346, 0.84894
Dipole moment mu (Debye): 2.5353
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1360.2589
Zero-point vibrational energy (Hartree): 0.158862
Internal energy at 0 K (Hartree): -423.030662
Internal energy at 298.15 K (Hartree): -423.022224
Enthalpy at 298.15 K (Hartree): -423.021279
Free energy at 298.15 K (Hartree): -423.064913
Heat capacity at 298.15 K (cal/mol K): 31.451
Atomization energy at 0 K (kcal/mol): -1864.5614173301
Atomization energy at 298.15 K (kcal/mol): -1876.1533910871
Atomization enthalpy at 298.15 K (kcal/mol): -1886.821671596
Atomization free energy at 298.15 K (kcal/mol): -1736.54330624