Molecule SMILES: ON=C1CC(O)C=C1
Rotational constants A, B, C (GHz): 5.67004, 1.2517, 1.0842
Dipole moment mu (Debye): 0.9572
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1043.7428
Zero-point vibrational energy (Hartree): 0.118789
Internal energy at 0 K (Hartree): -399.768262
Internal energy at 298.15 K (Hartree): -399.760662
Enthalpy at 298.15 K (Hartree): -399.759718
Free energy at 298.15 K (Hartree): -399.800889
Heat capacity at 298.15 K (cal/mol K): 28.25
Atomization energy at 0 K (kcal/mol): -1455.489555248
Atomization energy at 298.15 K (kcal/mol): -1464.051915553
Atomization enthalpy at 298.15 K (kcal/mol): -1472.34946706
Atomization free energy at 298.15 K (kcal/mol): -1355.327823686