Molecule SMILES: ON=C1CC2(O)C(O)C12
Rotational constants A, B, C (GHz): 2.84, 1.20651, 1.01897
Dipole moment mu (Debye): 1.3743
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1175.1911
Zero-point vibrational energy (Hartree): 0.121594
Internal energy at 0 K (Hartree): -474.934179
Internal energy at 298.15 K (Hartree): -474.925238
Enthalpy at 298.15 K (Hartree): -474.924294
Free energy at 298.15 K (Hartree): -474.967627
Heat capacity at 298.15 K (cal/mol K): 33.41
Atomization energy at 0 K (kcal/mol): -1519.08006229
Atomization energy at 298.15 K (kcal/mol): -1527.68948577
Atomization enthalpy at 298.15 K (kcal/mol): -1536.579405773
Atomization free energy at 298.15 K (kcal/mol): -1410.05037354