Molecule SMILES: C#CCc1conc1N
Rotational constants A, B, C (GHz): 3.19977, 1.24691, 0.98073
Dipole moment mu (Debye): 3.1594
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1161.9294
Zero-point vibrational energy (Hartree): 0.112581
Internal energy at 0 K (Hartree): -416.76809
Internal energy at 298.15 K (Hartree): -416.759876
Enthalpy at 298.15 K (Hartree): -416.758932
Free energy at 298.15 K (Hartree): -416.801127
Heat capacity at 298.15 K (cal/mol K): 30.83
Atomization energy at 0 K (kcal/mol): -1539.605254171
Atomization energy at 298.15 K (kcal/mol): -1547.782951459
Atomization enthalpy at 298.15 K (kcal/mol): -1556.079875457
Atomization free energy at 298.15 K (kcal/mol): -1437.207080533