Molecule SMILES: CC1=CCC2(CO2)CC1
Rotational constants A, B, C (GHz): 3.58291, 1.15731, 1.00661
Dipole moment mu (Debye): 1.6623
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1265.0869
Zero-point vibrational energy (Hartree): 0.183034
Internal energy at 0 K (Hartree): -387.099244
Internal energy at 298.15 K (Hartree): -387.090724
Enthalpy at 298.15 K (Hartree): -387.089779
Free energy at 298.15 K (Hartree): -387.132168
Heat capacity at 298.15 K (cal/mol K): 33.406
Atomization energy at 0 K (kcal/mol): -2043.9304724171
Atomization energy at 298.15 K (kcal/mol): -2057.2487234331
Atomization enthalpy at 298.15 K (kcal/mol): -2069.102995952
Atomization free energy at 298.15 K (kcal/mol): -1901.9647187841