Molecule SMILES: c1cocc1C#CC=O
Rotational constants A, B, C (GHz): 7.88622, 0.65509, 0.60485
Dipole moment mu (Debye): 4.1907
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1685.5138
Zero-point vibrational energy (Hartree): 0.089164
Internal energy at 0 K (Hartree): -419.432622
Internal energy at 298.15 K (Hartree): -419.424809
Enthalpy at 298.15 K (Hartree): -419.423865
Free energy at 298.15 K (Hartree): -419.466255
Heat capacity at 298.15 K (cal/mol K): 27.138
Atomization energy at 0 K (kcal/mol): -1490.3137947121
Atomization energy at 298.15 K (kcal/mol): -1496.96664513
Atomization enthalpy at 298.15 K (kcal/mol): -1504.077577118
Atomization free energy at 298.15 K (kcal/mol): -1402.020768376