Molecule SMILES: C#Cc1cc(co1)C=O
Rotational constants A, B, C (GHz): 7.24826, 0.86596, 0.77355
Dipole moment mu (Debye): 2.7151
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1354.164
Zero-point vibrational energy (Hartree): 0.088224
Internal energy at 0 K (Hartree): -419.433734
Internal energy at 298.15 K (Hartree): -419.425989
Enthalpy at 298.15 K (Hartree): -419.425045
Free energy at 298.15 K (Hartree): -419.466284
Heat capacity at 298.15 K (cal/mol K): 28.134
Atomization energy at 0 K (kcal/mol): -1491.0115847201
Atomization energy at 298.15 K (kcal/mol): -1497.7071057501
Atomization enthalpy at 298.15 K (kcal/mol): -1504.818037738
Atomization free energy at 298.15 K (kcal/mol): -1402.038966137