Molecule SMILES: CCC12CC1C(O)CO2
Rotational constants A, B, C (GHz): 3.85078, 1.09043, 0.97303
Dipole moment mu (Debye): 1.2098
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1290.6144
Zero-point vibrational energy (Hartree): 0.182164
Internal energy at 0 K (Hartree): -424.216036
Internal energy at 298.15 K (Hartree): -424.206921
Enthalpy at 298.15 K (Hartree): -424.205977
Free energy at 298.15 K (Hartree): -424.249743
Heat capacity at 298.15 K (cal/mol K): 34.825
Atomization energy at 0 K (kcal/mol): -1980.542650782
Atomization energy at 298.15 K (kcal/mol): -1993.4869064341
Atomization enthalpy at 298.15 K (kcal/mol): -2005.3418064621
Atomization free energy at 298.15 K (kcal/mol): -1838.8122130241