Molecule SMILES: CC1CC2(CO2)C1(C)O
Rotational constants A, B, C (GHz): 2.423, 1.42461, 1.20797
Dipole moment mu (Debye): 2.0369
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1155.912
Zero-point vibrational energy (Hartree): 0.179754
Internal energy at 0 K (Hartree): -424.20184
Internal energy at 298.15 K (Hartree): -424.192138
Enthalpy at 298.15 K (Hartree): -424.191194
Free energy at 298.15 K (Hartree): -424.235647
Heat capacity at 298.15 K (cal/mol K): 37.026
Atomization energy at 0 K (kcal/mol): -1971.6345330181
Atomization energy at 298.15 K (kcal/mol): -1984.2104408871
Atomization enthalpy at 298.15 K (kcal/mol): -1996.065340915
Atomization free energy at 298.15 K (kcal/mol): -1829.96684616