Molecule SMILES: ON=C1CC(O)C(O)C1
Rotational constants A, B, C (GHz): 2.88774, 1.13956, 0.96144
Dipole moment mu (Debye): 1.8003
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1239.9093
Zero-point vibrational energy (Hartree): 0.147032
Internal energy at 0 K (Hartree): -476.189667
Internal energy at 298.15 K (Hartree): -476.180856
Enthalpy at 298.15 K (Hartree): -476.179912
Free energy at 298.15 K (Hartree): -476.223318
Heat capacity at 298.15 K (cal/mol K): 33.756
Atomization energy at 0 K (kcal/mol): -1679.058461768
Atomization energy at 298.15 K (kcal/mol): -1689.5265669061
Atomization enthalpy at 298.15 K (kcal/mol): -1699.602478919
Atomization free energy at 298.15 K (kcal/mol): -1556.785195573