Molecule SMILES: OC1CC=CC2(CO2)C1
Rotational constants A, B, C (GHz): 2.856, 1.31919, 0.99415
Dipole moment mu (Debye): 2.9356
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1198.7026
Zero-point vibrational energy (Hartree): 0.159825
Internal energy at 0 K (Hartree): -423.020187
Internal energy at 298.15 K (Hartree): -423.012078
Enthalpy at 298.15 K (Hartree): -423.011134
Free energy at 298.15 K (Hartree): -423.052653
Heat capacity at 298.15 K (cal/mol K): 32.023
Atomization energy at 0 K (kcal/mol): -1857.9882605551
Atomization energy at 298.15 K (kcal/mol): -1869.786684773
Atomization enthalpy at 298.15 K (kcal/mol): -1880.455592791
Atomization free energy at 298.15 K (kcal/mol): -1728.8500459001