Molecule SMILES: ON=C1C2C3C2C1C3O
Rotational constants A, B, C (GHz): 3.39667, 1.30052, 1.06527
Dipole moment mu (Debye): 0.6164
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1105.6102
Zero-point vibrational energy (Hartree): 0.123825
Internal energy at 0 K (Hartree): -437.776845
Internal energy at 298.15 K (Hartree): -437.769198
Enthalpy at 298.15 K (Hartree): -437.768254
Free energy at 298.15 K (Hartree): -437.808839
Heat capacity at 298.15 K (cal/mol K): 29.992
Atomization energy at 0 K (kcal/mol): -1557.027414047
Atomization energy at 298.15 K (kcal/mol): -1566.4494616821
Atomization enthalpy at 298.15 K (kcal/mol): -1575.339381685
Atomization free energy at 298.15 K (kcal/mol): -1447.341350883