Molecule SMILES: CCC12CC3(CO3)C1O2
Rotational constants A, B, C (GHz): 4.50627, 0.99975, 0.9494
Dipole moment mu (Debye): 3.337
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1308.0641
Zero-point vibrational energy (Hartree): 0.157346
Internal energy at 0 K (Hartree): -422.968283
Internal energy at 298.15 K (Hartree): -422.95969
Enthalpy at 298.15 K (Hartree): -422.958746
Free energy at 298.15 K (Hartree): -423.001738
Heat capacity at 298.15 K (cal/mol K): 32.545
Atomization energy at 0 K (kcal/mol): -1825.4180334191
Atomization energy at 298.15 K (kcal/mol): -1836.9127432811
Atomization enthalpy at 298.15 K (kcal/mol): -1847.5816512991
Atomization free energy at 298.15 K (kcal/mol): -1696.9004251651