Molecule SMILES: C#CCc1ccccc1
Rotational constants A, B, C (GHz): 4.31709, 1.04174, 0.85276
Dipole moment mu (Debye): 0.4424
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1313.8933
Zero-point vibrational energy (Hartree): 0.137065
Internal energy at 0 K (Hartree): -347.589789
Internal energy at 298.15 K (Hartree): -347.581839
Enthalpy at 298.15 K (Hartree): -347.580895
Free energy at 298.15 K (Hartree): -347.623503
Heat capacity at 298.15 K (cal/mol K): 30.415
Atomization energy at 0 K (kcal/mol): -1861.603967413
Atomization energy at 298.15 K (kcal/mol): -1871.7263150921
Atomization enthalpy at 298.15 K (kcal/mol): -1881.2092311
Atomization free energy at 298.15 K (kcal/mol): -1747.1318931061