Molecule SMILES: C#Cc1concc1=O
Rotational constants A, B, C (GHz): 3.11608, 1.48495, 1.00569
Dipole moment mu (Debye): 2.3598
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1063.1273
Zero-point vibrational energy (Hartree): 0.076646
Internal energy at 0 K (Hartree): -435.441003
Internal energy at 298.15 K (Hartree): -435.433685
Enthalpy at 298.15 K (Hartree): -435.432741
Free energy at 298.15 K (Hartree): -435.473021
Heat capacity at 298.15 K (cal/mol K): 27.128
Atomization energy at 0 K (kcal/mol): -1346.9687762971
Atomization energy at 298.15 K (kcal/mol): -1353.0430634171
Atomization enthalpy at 298.15 K (kcal/mol): -1359.5609994001
Atomization free energy at 298.15 K (kcal/mol): -1264.0396968931