Molecule SMILES: CCC1=CC2(CO2)CC1
Rotational constants A, B, C (GHz): 3.94327, 0.93431, 0.84753
Dipole moment mu (Debye): 2.2319
Isotropic polarizability alpha (Bohr^3): 87.08
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1449.4767
Zero-point vibrational energy (Hartree): 0.182315
Internal energy at 0 K (Hartree): -387.094764
Internal energy at 298.15 K (Hartree): -387.085722
Enthalpy at 298.15 K (Hartree): -387.084778
Free energy at 298.15 K (Hartree): -387.129209
Heat capacity at 298.15 K (cal/mol K): 33.946
Atomization energy at 0 K (kcal/mol): -2041.1192320971
Atomization energy at 298.15 K (kcal/mol): -2054.1099234151
Atomization enthalpy at 298.15 K (kcal/mol): -2065.964823443
Atomization free energy at 298.15 K (kcal/mol): -1900.1079196531