Molecule SMILES: CCc1nc(no1)C#C
Rotational constants A, B, C (GHz): 5.59559, 0.90659, 0.82893
Dipole moment mu (Debye): 1.8871
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1374.4839
Zero-point vibrational energy (Hartree): 0.111646
Internal energy at 0 K (Hartree): -416.785464
Internal energy at 298.15 K (Hartree): -416.777036
Enthalpy at 298.15 K (Hartree): -416.776092
Free energy at 298.15 K (Hartree): -416.819632
Heat capacity at 298.15 K (cal/mol K): 30.037
Atomization energy at 0 K (kcal/mol): -1550.507595537
Atomization energy at 298.15 K (kcal/mol): -1558.551005899
Atomization enthalpy at 298.15 K (kcal/mol): -1566.847929897
Atomization free energy at 298.15 K (kcal/mol): -1448.819134578