Molecule SMILES: ON=C1C2C(O)C2C1O
Rotational constants A, B, C (GHz): 2.65052, 1.38805, 1.22233
Dipole moment mu (Debye): 2.803
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1061.6174
Zero-point vibrational energy (Hartree): 0.123304
Internal energy at 0 K (Hartree): -474.934893
Internal energy at 298.15 K (Hartree): -474.926563
Enthalpy at 298.15 K (Hartree): -474.925619
Free energy at 298.15 K (Hartree): -474.96767
Heat capacity at 298.15 K (cal/mol K): 31.896
Atomization energy at 0 K (kcal/mol): -1519.528103716
Atomization energy at 298.15 K (kcal/mol): -1528.520935195
Atomization enthalpy at 298.15 K (kcal/mol): -1537.410855198
Atomization free energy at 298.15 K (kcal/mol): -1410.077356427