Molecule SMILES: OC1C2C3(O)CC2(O)C13
Rotational constants A, B, C (GHz): 2.59078, 1.7514, 1.2124
Dipole moment mu (Debye): 2.8952
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1009.0964
Zero-point vibrational energy (Hartree): 0.134958
Internal energy at 0 K (Hartree): -458.879656
Internal energy at 298.15 K (Hartree): -458.871776
Enthalpy at 298.15 K (Hartree): -458.870832
Free energy at 298.15 K (Hartree): -458.911384
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1633.4705604271
Atomization energy at 298.15 K (kcal/mol): -1643.6349512091
Atomization enthalpy at 298.15 K (kcal/mol): -1653.1178672171
Atomization free energy at 298.15 K (kcal/mol): -1516.98418223