Molecule SMILES: CCc1nc(on1)C#C
Rotational constants A, B, C (GHz): 4.55867, 0.96922, 0.83683
Dipole moment mu (Debye): 1.4378
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1351.7742
Zero-point vibrational energy (Hartree): 0.11171
Internal energy at 0 K (Hartree): -416.784914
Internal energy at 298.15 K (Hartree): -416.776559
Enthalpy at 298.15 K (Hartree): -416.775615
Free energy at 298.15 K (Hartree): -416.818555
Heat capacity at 298.15 K (cal/mol K): 29.968
Atomization energy at 0 K (kcal/mol): -1550.1624655871
Atomization energy at 298.15 K (kcal/mol): -1558.251684106
Atomization enthalpy at 298.15 K (kcal/mol): -1566.548608104
Atomization free energy at 298.15 K (kcal/mol): -1448.1433073851