Molecule SMILES: OC1C(=O)C(O)C11CC1
Rotational constants A, B, C (GHz): 2.02749, 1.87815, 1.15421
Dipole moment mu (Debye): 1.1702
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1064.4374
Zero-point vibrational energy (Hartree): 0.133741
Internal energy at 0 K (Hartree): -458.939116
Internal energy at 298.15 K (Hartree): -458.93013
Enthalpy at 298.15 K (Hartree): -458.929186
Free energy at 298.15 K (Hartree): -458.972703
Heat capacity at 298.15 K (cal/mol K): 33.073
Atomization energy at 0 K (kcal/mol): -1670.7822455671
Atomization energy at 298.15 K (kcal/mol): -1680.2526113951
Atomization enthalpy at 298.15 K (kcal/mol): -1689.7355274031
Atomization free energy at 298.15 K (kcal/mol): -1555.4624066011