Molecule SMILES: CCC1CCC2(CO2)C1
Rotational constants A, B, C (GHz): 4.20734, 0.88578, 0.80333
Dipole moment mu (Debye): 1.8603
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1519.951
Zero-point vibrational energy (Hartree): 0.206018
Internal energy at 0 K (Hartree): -388.295331
Internal energy at 298.15 K (Hartree): -388.286105
Enthalpy at 298.15 K (Hartree): -388.285161
Free energy at 298.15 K (Hartree): -388.329943
Heat capacity at 298.15 K (cal/mol K): 35.312
Atomization energy at 0 K (kcal/mol): -2166.634209786
Atomization energy at 298.15 K (kcal/mol): -2181.2865449361
Atomization enthalpy at 298.15 K (kcal/mol): -2194.327436974
Atomization free energy at 298.15 K (kcal/mol): -2012.3567295731