Molecule SMILES: C1CC2=CC3CC(O3)C12
Rotational constants A, B, C (GHz): 3.40387, 1.63691, 1.3971
Dipole moment mu (Debye): 2.0207
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 977.019
Zero-point vibrational energy (Hartree): 0.162286
Internal energy at 0 K (Hartree): -385.849867
Internal energy at 298.15 K (Hartree): -385.84327
Enthalpy at 298.15 K (Hartree): -385.842326
Free energy at 298.15 K (Hartree): -385.880477
Heat capacity at 298.15 K (cal/mol K): 28.047
Atomization energy at 0 K (kcal/mol): -1887.7867804381
Atomization energy at 298.15 K (kcal/mol): -1900.5346257731
Atomization enthalpy at 298.15 K (kcal/mol): -1911.203533791
Atomization free energy at 298.15 K (kcal/mol): -1757.7399327511