Molecule SMILES: CCC1CC2(CO2)C=C1
Rotational constants A, B, C (GHz): 4.58942, 0.90407, 0.82718
Dipole moment mu (Debye): 1.9772
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1462.3963
Zero-point vibrational energy (Hartree): 0.182419
Internal energy at 0 K (Hartree): -387.088695
Internal energy at 298.15 K (Hartree): -387.079847
Enthalpy at 298.15 K (Hartree): -387.078902
Free energy at 298.15 K (Hartree): -387.122795
Heat capacity at 298.15 K (cal/mol K): 33.742
Atomization energy at 0 K (kcal/mol): -2037.310879976
Atomization energy at 298.15 K (kcal/mol): -2050.4233080401
Atomization enthalpy at 298.15 K (kcal/mol): -2062.277580559
Atomization free energy at 298.15 K (kcal/mol): -1896.0830769271