Molecule SMILES: C1OC23C4CC2C(O4)C13
Rotational constants A, B, C (GHz): 3.471, 1.88413, 1.6252
Dipole moment mu (Debye): 1.235
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 857.0554
Zero-point vibrational energy (Hartree): 0.138255
Internal energy at 0 K (Hartree): -421.714158
Internal energy at 298.15 K (Hartree): -421.708262
Enthalpy at 298.15 K (Hartree): -421.707318
Free energy at 298.15 K (Hartree): -421.744037
Heat capacity at 298.15 K (cal/mol K): 25.649
Atomization energy at 0 K (kcal/mol): -1666.2949287081
Atomization energy at 298.15 K (kcal/mol): -1677.7049248551
Atomization enthalpy at 298.15 K (kcal/mol): -1687.187840863
Atomization free energy at 298.15 K (kcal/mol): -1548.904310042