Molecule SMILES: C#CCOc1ccno1
Rotational constants A, B, C (GHz): 7.57614, 0.8124, 0.7371
Dipole moment mu (Debye): 2.1413
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1435.5655
Zero-point vibrational energy (Hartree): 0.099573
Internal energy at 0 K (Hartree): -436.628232
Internal energy at 298.15 K (Hartree): -436.620144
Enthalpy at 298.15 K (Hartree): -436.6192
Free energy at 298.15 K (Hartree): -436.662089
Heat capacity at 298.15 K (cal/mol K): 28.762
Atomization energy at 0 K (kcal/mol): -1464.1140389441
Atomization energy at 298.15 K (kcal/mol): -1471.482249622
Atomization enthalpy at 298.15 K (kcal/mol): -1479.186177615
Atomization free energy at 298.15 K (kcal/mol): -1368.967986819