Molecule SMILES: O=C1C2C3C2C2(CO2)C13
Rotational constants A, B, C (GHz): 3.31969, 1.60697, 1.32832
Dipole moment mu (Debye): 4.5837
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 948.2582
Zero-point vibrational energy (Hartree): 0.112502
Internal energy at 0 K (Hartree): -420.56599
Internal energy at 298.15 K (Hartree): -420.559331
Enthalpy at 298.15 K (Hartree): -420.558387
Free energy at 298.15 K (Hartree): -420.597039
Heat capacity at 298.15 K (cal/mol K): 26.599
Atomization energy at 0 K (kcal/mol): -1573.6607951101
Atomization energy at 298.15 K (kcal/mol): -1582.8148964021
Atomization enthalpy at 298.15 K (kcal/mol): -1591.1118204
Atomization free energy at 298.15 K (kcal/mol): -1470.3753237461