Molecule SMILES: CC1=CCC2(CO2)C1
Rotational constants A, B, C (GHz): 4.73621, 1.46053, 1.24133
Dipole moment mu (Debye): 1.8345
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1015.0536
Zero-point vibrational energy (Hartree): 0.153448
Internal energy at 0 K (Hartree): -347.805675
Internal energy at 298.15 K (Hartree): -347.798056
Enthalpy at 298.15 K (Hartree): -347.797111
Free energy at 298.15 K (Hartree): -347.837683
Heat capacity at 298.15 K (cal/mol K): 29.092
Atomization energy at 0 K (kcal/mol): -1763.9039536581
Atomization energy at 298.15 K (kcal/mol): -1775.121304542
Atomization enthalpy at 298.15 K (kcal/mol): -1785.197216555
Atomization free energy at 298.15 K (kcal/mol): -1643.8614819581