Molecule SMILES: CCC1CC2(CO2)C1C
Rotational constants A, B, C (GHz): 3.09066, 1.03714, 0.87467
Dipole moment mu (Debye): 1.8025
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1431.8157
Zero-point vibrational energy (Hartree): 0.204434
Internal energy at 0 K (Hartree): -388.268765
Internal energy at 298.15 K (Hartree): -388.258986
Enthalpy at 298.15 K (Hartree): -388.258042
Free energy at 298.15 K (Hartree): -388.303443
Heat capacity at 298.15 K (cal/mol K): 36.882
Atomization energy at 0 K (kcal/mol): -2149.963805692
Atomization energy at 298.15 K (kcal/mol): -2164.2691283651
Atomization enthalpy at 298.15 K (kcal/mol): -2177.310020403
Atomization free energy at 298.15 K (kcal/mol): -1995.7277410731