Molecule SMILES: CC1=CC2(CO2)CCC1
Rotational constants A, B, C (GHz): 2.74111, 1.32607, 0.99043
Dipole moment mu (Debye): 2.0693
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1260.8589
Zero-point vibrational energy (Hartree): 0.183199
Internal energy at 0 K (Hartree): -387.101399
Internal energy at 298.15 K (Hartree): -387.092893
Enthalpy at 298.15 K (Hartree): -387.091949
Free energy at 298.15 K (Hartree): -387.134292
Heat capacity at 298.15 K (cal/mol K): 33.426
Atomization energy at 0 K (kcal/mol): -2045.2827543121
Atomization energy at 298.15 K (kcal/mol): -2058.6097904541
Atomization enthalpy at 298.15 K (kcal/mol): -2070.464690482
Atomization free energy at 298.15 K (kcal/mol): -1903.2975479001