Molecule SMILES: ON=C1CC(O)C(=O)C1
Rotational constants A, B, C (GHz): 3.54895, 1.07257, 0.84967
Dipole moment mu (Debye): 2.1018
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1278.0369
Zero-point vibrational energy (Hartree): 0.122727
Internal energy at 0 K (Hartree): -475.009072
Internal energy at 298.15 K (Hartree): -475.000608
Enthalpy at 298.15 K (Hartree): -474.999664
Free energy at 298.15 K (Hartree): -475.042414
Heat capacity at 298.15 K (cal/mol K): 31.711
Atomization energy at 0 K (kcal/mol): -1566.0760938271
Atomization energy at 298.15 K (kcal/mol): -1574.9848391
Atomization enthalpy at 298.15 K (kcal/mol): -1583.874759103
Atomization free energy at 298.15 K (kcal/mol): -1456.979889123