Molecule SMILES: CC1CCC2(CO2)C1C
Rotational constants A, B, C (GHz): 2.77287, 1.31711, 1.07342
Dipole moment mu (Debye): 1.7984
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1237.9628
Zero-point vibrational energy (Hartree): 0.205956
Internal energy at 0 K (Hartree): -388.294299
Internal energy at 298.15 K (Hartree): -388.285102
Enthalpy at 298.15 K (Hartree): -388.284158
Free energy at 298.15 K (Hartree): -388.328366
Heat capacity at 298.15 K (cal/mol K): 35.868
Atomization energy at 0 K (kcal/mol): -2165.9866204981
Atomization energy at 298.15 K (kcal/mol): -2180.6571534091
Atomization enthalpy at 298.15 K (kcal/mol): -2193.698045447
Atomization free energy at 298.15 K (kcal/mol): -2011.3671478801