Molecule SMILES: CC1C2C3CC1(C)C2O3
Rotational constants A, B, C (GHz): 2.44429, 1.81397, 1.43253
Dipole moment mu (Debye): 1.7813
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1023.0113
Zero-point vibrational energy (Hartree): 0.183484
Internal energy at 0 K (Hartree): -387.057197
Internal energy at 298.15 K (Hartree): -387.049364
Enthalpy at 298.15 K (Hartree): -387.04842
Free energy at 298.15 K (Hartree): -387.088953
Heat capacity at 298.15 K (cal/mol K): 32.049
Atomization energy at 0 K (kcal/mol): -2017.545601494
Atomization energy at 298.15 K (kcal/mol): -2031.2949511931
Atomization enthalpy at 298.15 K (kcal/mol): -2043.149851221
Atomization free energy at 298.15 K (kcal/mol): -1874.8469173491