Molecule SMILES: C#CCn1c(=O)[nH]nn1
Rotational constants A, B, C (GHz): 3.13537, 1.27482, 1.02051
Dipole moment mu (Debye): 0.2781
Isotropic polarizability alpha (Bohr^3): 65.1
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1115.3849
Zero-point vibrational energy (Hartree): 0.089116
Internal energy at 0 K (Hartree): -448.883358
Internal energy at 298.15 K (Hartree): -448.875422
Enthalpy at 298.15 K (Hartree): -448.874478
Free energy at 298.15 K (Hartree): -448.91695
Heat capacity at 298.15 K (cal/mol K): 28.16
Atomization energy at 0 K (kcal/mol): -1314.728618895
Atomization energy at 298.15 K (kcal/mol): -1321.302403179
Atomization enthalpy at 298.15 K (kcal/mol): -1328.413335167
Atomization free energy at 298.15 K (kcal/mol): -1225.433460686