Molecule SMILES: C#CCc1conc1O
Rotational constants A, B, C (GHz): 3.39733, 1.14498, 0.86084
Dipole moment mu (Debye): 1.7225
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1241.1654
Zero-point vibrational energy (Hartree): 0.100021
Internal energy at 0 K (Hartree): -436.645518
Internal energy at 298.15 K (Hartree): -436.637442
Enthalpy at 298.15 K (Hartree): -436.636498
Free energy at 298.15 K (Hartree): -436.678978
Heat capacity at 298.15 K (cal/mol K): 29.652
Atomization energy at 0 K (kcal/mol): -1474.961159518
Atomization energy at 298.15 K (kcal/mol): -1482.336900304
Atomization enthalpy at 298.15 K (kcal/mol): -1490.040828297
Atomization free energy at 298.15 K (kcal/mol): -1379.56598632