Molecule SMILES: CC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 7.10062, 1.6816, 1.5918
Dipole moment mu (Debye): 1.9269
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 831.7555
Zero-point vibrational energy (Hartree): 0.147951
Internal energy at 0 K (Hartree): -309.691463
Internal energy at 298.15 K (Hartree): -309.684523
Enthalpy at 298.15 K (Hartree): -309.683579
Free energy at 298.15 K (Hartree): -309.722221
Heat capacity at 298.15 K (cal/mol K): 26.403
Atomization energy at 0 K (kcal/mol): -1596.082946698
Atomization energy at 298.15 K (kcal/mol): -1606.8371959401
Atomization enthalpy at 298.15 K (kcal/mol): -1616.321366966
Atomization free energy at 298.15 K (kcal/mol): -1484.383207153