Molecule SMILES: C#CCc1coc(=O)[nH]1
Rotational constants A, B, C (GHz): 3.81963, 1.03728, 0.85869
Dipole moment mu (Debye): 4.8384
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1269.4122
Zero-point vibrational energy (Hartree): 0.100424
Internal energy at 0 K (Hartree): -436.704022
Internal energy at 298.15 K (Hartree): -436.695949
Enthalpy at 298.15 K (Hartree): -436.695005
Free energy at 298.15 K (Hartree): -436.737413
Heat capacity at 298.15 K (cal/mol K): 29.625
Atomization energy at 0 K (kcal/mol): -1511.6729460541
Atomization energy at 298.15 K (kcal/mol): -1519.0505693671
Atomization enthalpy at 298.15 K (kcal/mol): -1526.75449736
Atomization free energy at 298.15 K (kcal/mol): -1416.234474735