Molecule SMILES: O=C1CC2CC3(CO3)C12
Rotational constants A, B, C (GHz): 2.83241, 1.57124, 1.18634
Dipole moment mu (Debye): 4.0727
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1047.0837
Zero-point vibrational energy (Hartree): 0.135045
Internal energy at 0 K (Hartree): -421.792857
Internal energy at 298.15 K (Hartree): -421.785286
Enthalpy at 298.15 K (Hartree): -421.784342
Free energy at 298.15 K (Hartree): -421.825478
Heat capacity at 298.15 K (cal/mol K): 29.214
Atomization energy at 0 K (kcal/mol): -1715.6792594991
Atomization energy at 298.15 K (kcal/mol): -1726.0381780711
Atomization enthalpy at 298.15 K (kcal/mol): -1735.521094079
Atomization free energy at 298.15 K (kcal/mol): -1600.0092705111